1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine

C29H20F9N — CID 74065137

IUPAC1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
SMILESFc1ccc(C(Cc2ccccc2)(NCc2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H20F9N/c30-23-9-7-20(8-10-23)27(16-18-4-2-1-3-5-18,21-13-22(28(33,34)35)15-24(31)14-21)39-17-19-6-11-26(32)25(12-19)29(36,37)38/h1-15,39H,16-17H2
InChIKeyROTWOOBDGZCGJT-UHFFFAOYSA-N
MW553.47 g/mol
LogP8.42
Rot. Bonds7

About 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine

1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine (PubChem CID 74065137) has the molecular formula C29H20F9N and a molecular weight of 553.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
PubChem CID74065137
Molecular FormulaC29H20F9N
Molecular Weight553.47 g/mol
Exact Mass553.15
IUPAC Name1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine
SMILESFc1ccc(C(Cc2ccccc2)(NCc2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H20F9N/c30-23-9-7-20(8-10-23)27(16-18-4-2-1-3-5-18,21-13-22(28(33,34)35)15-24(31)14-21)39-17-19-6-11-26(32)25(12-19)29(36,37)38/h1-15,39H,16-17H2
InChIKeyROTWOOBDGZCGJT-UHFFFAOYSA-N
XLogP8.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.47
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921386
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 58921540
N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920685
N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
CID 71195612
1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920928
methyl 3-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
CID 66934563
1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921243
carbonyl difluoride;4-fluoro-N-[(1R)-1-(4-fluorophenyl)-1-(3-fluoro-5-prop-2-ynylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzenecarbothioamide
CID 161400094
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
N-[(1S)-1-[3-(1,1-difluoroethyl)-5-fluorophenyl]-1-(4-fluorophenyl)-2-phenylethyl]-3-[difluoro(phosphanyl)methyl]-4-fluorobenzamide
CID 162553611
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,5-bis(trifluoromethyl)-1H-benzimidazol-2-amine
CID 16743066
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The IUPAC name of 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine (CID 74065137) is 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine is Fc1ccc(C(Cc2ccccc2)(NCc2ccc(F)c(C(F)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
The InChIKey is ROTWOOBDGZCGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F9N/c30-23-9-7-20(8-10-23)27(16-18-4-2-1-3-5-18,21-13-22(28(33,34)35)15-24(31)14-21)39-17-19-6-11-26(32)25(12-19)29(36,37)38/h1-15,39H,16-17H2.
What are the key properties of 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine?
1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine has a molecular weight of 553.47 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 74065137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).