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

C22H20Cl2FN — CID 10905181

IUPAC(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine
SMILESC[C@H](N)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H20Cl2FN/c1-14(26)19(11-15-7-10-20(23)21(24)12-15)17-8-9-18(22(25)13-17)16-5-3-2-4-6-16/h2-10,12-14,19H,11,26H2,1H3/t14-,19+/m0/s1
InChIKeyRLZNLCZUULENFK-IFXJQAMLSA-N
MW388.31 g/mol
LogP6.47
Rot. Bonds5

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

(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine (PubChem CID 10905181) has the molecular formula C22H20Cl2FN and a molecular weight of 388.31 g/mol. Its IUPAC name is (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine
PubChem CID10905181
Molecular FormulaC22H20Cl2FN
Molecular Weight388.31 g/mol
Exact Mass387.10
IUPAC Name(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine
SMILESC[C@H](N)[C@@H](Cc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H20Cl2FN/c1-14(26)19(11-15-7-10-20(23)21(24)12-15)17-8-9-18(22(25)13-17)16-5-3-2-4-6-16/h2-10,12-14,19H,11,26H2,1H3/t14-,19+/m0/s1
InChIKeyRLZNLCZUULENFK-IFXJQAMLSA-N
XLogP6.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine?
The IUPAC name of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine (CID 10905181) is (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine.
What is the SMILES notation for (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine?
The canonical SMILES for (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine is C[C@H](N)[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)butan-2-amine?
The InChIKey is RLZNLCZUULENFK-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H20Cl2FN/c1-14(26)19(11-15-7-10-20(23)21(24)12-15)17-8-9-18(22(25)13-17)16-5-3-2-4-6-16/h2-10,12-14,19H,11,26H2,1H3/t14-,19+/m0/s1.
What are the key properties of (2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine?
(2S,3S)-4-(3,4-dichlorophenyl)-3-(3-fluoro-4-phenylphenyl)butan-2-amine has a molecular weight of 388.31 g/mol, XLogP of 6.47, 5 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)butan-2-amine is sourced from PubChem (CID 10905181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).