(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine

C23H22Cl2FN — CID 57320288

IUPAC(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
SMILESC[C@H](CN)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3/t15-,20+/m1/s1
InChIKeyALKQVMJZHPSCOC-QRWLVFNGSA-N
MW402.34 g/mol
LogP6.72
Rot. Bonds6

About (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine

(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine (PubChem CID 57320288) has the molecular formula C23H22Cl2FN and a molecular weight of 402.34 g/mol. Its IUPAC name is (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
PubChem CID57320288
Molecular FormulaC23H22Cl2FN
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine
SMILESC[C@H](CN)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3/t15-,20+/m1/s1
InChIKeyALKQVMJZHPSCOC-QRWLVFNGSA-N
XLogP6.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.34
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-4-(3-fluoro-4-phenylphenyl)butan-2-amine
CID 19073588
2-[2-[[4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073585
4-(3,4-dichlorophenyl)-2,3-dimethylbutan-1-amine
CID 81014897
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
CID 160716259
4-chloro-2-fluoro-1-phenylbenzene
CID 18364130
3-(3-chloro-4-fluorophenyl)-2-methyl-1-phenylpropan-1-amine
CID 103038667
4-[1-bromo-2-(3,4-dichlorophenyl)ethyl]-2-fluoro-1-methylbenzene
CID 63531447
3-(4-chloro-3-fluorophenyl)-2-phenylpropan-1-amine
CID 114013903
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The IUPAC name of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine (CID 57320288) is (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine.
What is the SMILES notation for (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The canonical SMILES for (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine is C[C@H](CN)[C@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
The InChIKey is ALKQVMJZHPSCOC-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H22Cl2FN/c1-15(14-27)20(11-16-7-10-21(24)22(25)12-16)18-8-9-19(23(26)13-18)17-5-3-2-4-6-17/h2-10,12-13,15,20H,11,14,27H2,1H3/t15-,20+/m1/s1.
What are the key properties of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine?
(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine has a molecular weight of 402.34 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-amine is sourced from PubChem (CID 57320288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).