1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane

C63H77BrF8N2O4 — CID 160569703

IUPAC1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane
SMILESC.C.C.C=CCCCCC(=O)OCC.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1.NC(Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F4NO2.C21H16BrF4N.C9H16O2.3CH4/c1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25;22-18-8-4-7-15(10-18)20(27,13-14-5-2-1-3-6-14)16-9-17(21(24,25)26)12-19(23)11-16;1-3-5-6-7-8-9(10)11-4-2;;;/h5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3;1-12H,13,27H2;3H,1,4-8H2,2H3;3*1H4
InChIKeyRAJOYQUPVYPFCA-UHFFFAOYSA-N
MW1158.21 g/mol
LogP17.60
Rot. Bonds22

About 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane

1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane (PubChem CID 160569703) has the molecular formula C63H77BrF8N2O4 and a molecular weight of 1158.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane
PubChem CID160569703
Molecular FormulaC63H77BrF8N2O4
Molecular Weight1158.21 g/mol
Exact Mass1156.49
IUPAC Name1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane
SMILESC.C.C.C=CCCCCC(=O)OCC.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1.NC(Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H33F4NO2.C21H16BrF4N.C9H16O2.3CH4/c1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25;22-18-8-4-7-15(10-18)20(27,13-14-5-2-1-3-6-14)16-9-17(21(24,25)26)12-19(23)11-16;1-3-5-6-7-8-9(10)11-4-2;;;/h5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3;1-12H,13,27H2;3H,1,4-8H2,2H3;3*1H4
InChIKeyRAJOYQUPVYPFCA-UHFFFAOYSA-N
XLogP17.60
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.21
LogP ≤ 517.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane with MolForge

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Related Compounds

ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl 7-[3-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate
CID 158322412
ethyl 6-[3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]hexanoate
CID 59459466
ethyl 7-[3-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenyl-1-(2,2,2-trifluoroethylcarbamoylamino)ethyl]phenyl]heptanoate
CID 59459039
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691
ethyl 6-(3-methanethioylphenyl)hexanoate
CID 143474698
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 6-(3-sulfanylphenyl)hexanoate
CID 163434844
ethyl 5-[4-[4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]phenoxy]pentanoate
CID 57201477
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl hept-6-enoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane?
The IUPAC name of 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane (CID 160569703) is 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane.
What is the SMILES notation for 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane?
The canonical SMILES for 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane is C.C.C.C=CCCCCC(=O)OCC.CCOC(=O)CCCCCCc1cccc(C(N)(Cc2ccccc2)c2cc(F)cc(C(F)(F)F)c2)c1.NC(Cc1ccccc1)(c1cccc(Br)c1)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane?
The InChIKey is RAJOYQUPVYPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4NO2.C21H16BrF4N.C9H16O2.3CH4/c1-2-37-28(36)16-9-4-3-6-11-22-14-10-15-24(17-22)29(35,21-23-12-7-5-8-13-23)25-18-26(30(32,33)34)20-27(31)19-25;22-18-8-4-7-15(10-18)20(27,13-14-5-2-1-3-6-14)16-9-17(21(24,25)26)12-19(23)11-16;1-3-5-6-7-8-9(10)11-4-2;;;/h5,7-8,10,12-15,17-20H,2-4,6,9,11,16,21,35H2,1H3;1-12H,13,27H2;3H,1,4-8H2,2H3;3*1H4.
What are the key properties of 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane?
1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane has a molecular weight of 1158.21 g/mol, XLogP of 17.60, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine;ethyl 7-[3-[1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]phenyl]heptanoate;ethyl hept-6-enoate;methane is sourced from PubChem (CID 160569703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).