2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

C80H68Br4F9N5O4 — CID 165064464

IUPAC2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCBr.CN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.OCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O.C24H15BrF3NO2.C24H17BrF3NO.C4H10BrN/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-30)6-8-17)29(22)23-4-2-1-3-20(23)24(26,27)28;1-6(2)4-3-5/h3-16H,17-19H2,1-2H3;1-14H,(H,30,31);1-14,30H,15H2;3-4H2,1-2H3
InChIKeyRSVGEDKXEDTCGB-UHFFFAOYSA-N
MW1654.05 g/mol
LogP22.99
Rot. Bonds18

About 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine

2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (PubChem CID 165064464) has the molecular formula C80H68Br4F9N5O4 and a molecular weight of 1654.05 g/mol. Its IUPAC name is 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
PubChem CID165064464
Molecular FormulaC80H68Br4F9N5O4
Molecular Weight1654.05 g/mol
Exact Mass1649.19
IUPAC Name2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCBr.CN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.OCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H26BrF3N2O.C24H15BrF3NO2.C24H17BrF3NO.C4H10BrN/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-30)6-8-17)29(22)23-4-2-1-3-20(23)24(26,27)28;1-6(2)4-3-5/h3-16H,17-19H2,1-2H3;1-14H,(H,30,31);1-14,30H,15H2;3-4H2,1-2H3
InChIKeyRSVGEDKXEDTCGB-UHFFFAOYSA-N
XLogP22.99
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001654.05
LogP ≤ 522.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

sodium;4-acetylbenzonitrile;2-bromo-1-(4-bromophenyl)ethanone;4-[4-(4-bromophenyl)-4-oxobutanoyl]benzonitrile;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzonitrile;1-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-4-(dimethylamino)butan-1-one;N',N'-dimethylethane-1,2-diamine;2-(trifluoromethyl)aniline;hydroxide
CID 165080056
3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzaldehyde;3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;1-[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N,N-dimethylmethanamine;[3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol
CID 165096016
3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzaldehyde;3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;1-[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]-N,N-dimethylmethanamine;[3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol
CID 157182141
2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine
CID 161024378

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine (CID 165064464) is 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is CN(C)CCBr.CN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.O=C(O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.OCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
The InChIKey is RSVGEDKXEDTCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF3N2O.C24H15BrF3NO2.C24H17BrF3NO.C4H10BrN/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;25-18-11-9-16(10-12-18)21-14-13-20(15-5-7-17(8-6-15)23(30)31)29(21)22-4-2-1-3-19(22)24(26,27)28;25-19-11-9-18(10-12-19)22-14-13-21(17-7-5-16(15-30)6-8-17)29(22)23-4-2-1-3-20(23)24(26,27)28;1-6(2)4-3-5/h3-16H,17-19H2,1-2H3;1-14H,(H,30,31);1-14,30H,15H2;3-4H2,1-2H3.
What are the key properties of 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine?
2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine has a molecular weight of 1654.05 g/mol, XLogP of 22.99, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-dimethylethanamine;4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzoic acid;[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methanol;2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 165064464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).