(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one

C21H16Cl2FNO — CID 7034447

IUPAC(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
SMILESO=C(C[C@H](Nc1ccc(F)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2FNO/c22-16-5-1-14(2-6-16)20(25-19-11-9-18(24)10-12-19)13-21(26)15-3-7-17(23)8-4-15/h1-12,20,25H,13H2/t20-/m0/s1
InChIKeyXPAZEKFTPDJNTB-FQEVSTJZSA-N
MW388.27 g/mol
LogP6.56
Rot. Bonds6

About (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one

(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one (PubChem CID 7034447) has the molecular formula C21H16Cl2FNO and a molecular weight of 388.27 g/mol. Its IUPAC name is (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
PubChem CID7034447
Molecular FormulaC21H16Cl2FNO
Molecular Weight388.27 g/mol
Exact Mass387.06
IUPAC Name(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
SMILESO=C(C[C@H](Nc1ccc(F)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2FNO/c22-16-5-1-14(2-6-16)20(25-19-11-9-18(24)10-12-19)13-21(26)15-3-7-17(23)8-4-15/h1-12,20,25H,13H2/t20-/m0/s1
InChIKeyXPAZEKFTPDJNTB-FQEVSTJZSA-N
XLogP6.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.27
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591671
3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methylphenyl)propan-1-one
CID 132593475
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888

Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one?
The IUPAC name of (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one (CID 7034447) is (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one.
What is the SMILES notation for (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one?
The canonical SMILES for (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one is O=C(C[C@H](Nc1ccc(F)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one?
The InChIKey is XPAZEKFTPDJNTB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16Cl2FNO/c22-16-5-1-14(2-6-16)20(25-19-11-9-18(24)10-12-19)13-21(26)15-3-7-17(23)8-4-15/h1-12,20,25H,13H2/t20-/m0/s1.
What are the key properties of (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one?
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one has a molecular weight of 388.27 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one is sourced from PubChem (CID 7034447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).