4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one

C43H45F4N3O2 — CID 161104527

IUPAC4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one
SMILESCC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CNc1ccc(C(C)(C)c2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H27F4NO2.C15H18N2/c1-18(34)27(29,30)22-9-11-23(12-10-22)28(31,32)25(35)17-19-5-7-20(8-6-19)26(2,3)21-13-15-24(33-4)16-14-21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h5-16,33H,17H2,1-4H3;3-10H,16-17H2,1-2H3
InChIKeyUIWIAMVPILCKKA-UHFFFAOYSA-N
MW711.84 g/mol
LogP9.82
Rot. Bonds11

About 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one

4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one (PubChem CID 161104527) has the molecular formula C43H45F4N3O2 and a molecular weight of 711.84 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one
PubChem CID161104527
Molecular FormulaC43H45F4N3O2
Molecular Weight711.84 g/mol
Exact Mass711.34
IUPAC Name4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one
SMILESCC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CNc1ccc(C(C)(C)c2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)cc2)cc1
InChIInChI=1S/C28H27F4NO2.C15H18N2/c1-18(34)27(29,30)22-9-11-23(12-10-22)28(31,32)25(35)17-19-5-7-20(8-6-19)26(2,3)21-13-15-24(33-4)16-14-21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h5-16,33H,17H2,1-4H3;3-10H,16-17H2,1-2H3
InChIKeyUIWIAMVPILCKKA-UHFFFAOYSA-N
XLogP9.82
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.84
LogP ≤ 59.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one with MolForge

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Related Compounds

4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-3-[4-[[4-ethyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,1-difluoropropan-2-one
CID 58543719
ethane;2-[4-(methylamino)phenyl]acetamide
CID 142212219
4-[3-[4-(1,1-difluoro-2-oxopropyl)phenyl]-2-oxopropyl]-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 147984854
2-(4-aminophenyl)-N-(4-tert-butylsulfanylphenyl)acetamide
CID 119769638
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
3-(4-aminophenyl)-1-(2-fluorophenyl)-3-methylbutan-2-one
CID 116598766
1-N-methyl-4-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 155032671
2-(4-aminophenyl)-N-[2-methyl-1-(2-methylphenyl)propan-2-yl]acetamide
CID 119774393
2,2-dimethylpentanal;4-N-methylbenzene-1,4-diamine
CID 145400763
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
2-(4-aminophenyl)-N-(4-methylphenyl)acetamide
CID 16782162

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one?
The IUPAC name of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one (CID 161104527) is 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one.
What is the SMILES notation for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one?
The canonical SMILES for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one is CC(C)(c1ccc(N)cc1)c1ccc(N)cc1.CNc1ccc(C(C)(C)c2ccc(CC(=O)C(F)(F)c3ccc(C(F)(F)C(C)=O)cc3)cc2)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one?
The InChIKey is UIWIAMVPILCKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4NO2.C15H18N2/c1-18(34)27(29,30)22-9-11-23(12-10-22)28(31,32)25(35)17-19-5-7-20(8-6-19)26(2,3)21-13-15-24(33-4)16-14-21;1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h5-16,33H,17H2,1-4H3;3-10H,16-17H2,1-2H3.
What are the key properties of 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one?
4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one has a molecular weight of 711.84 g/mol, XLogP of 9.82, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)propan-2-yl]aniline;1-[4-(1,1-difluoro-2-oxopropyl)phenyl]-1,1-difluoro-3-[4-[2-[4-(methylamino)phenyl]propan-2-yl]phenyl]propan-2-one is sourced from PubChem (CID 161104527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).