(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one

C22H19ClFNO — CID 40978401

IUPAC(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
SMILESCc1cccc(N[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19ClFNO/c1-15-3-2-4-20(13-15)25-21(16-7-11-19(24)12-8-16)14-22(26)17-5-9-18(23)10-6-17/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyJCLQEDYCXSKMOS-NRFANRHFSA-N
MW367.85 g/mol
LogP6.21
Rot. Bonds6

About (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one

(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one (PubChem CID 40978401) has the molecular formula C22H19ClFNO and a molecular weight of 367.85 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
PubChem CID40978401
Molecular FormulaC22H19ClFNO
Molecular Weight367.85 g/mol
Exact Mass367.11
IUPAC Name(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
SMILESCc1cccc(N[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)c1
InChIInChI=1S/C22H19ClFNO/c1-15-3-2-4-20(13-15)25-21(16-7-11-19(24)12-8-16)14-22(26)17-5-9-18(23)10-6-17/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyJCLQEDYCXSKMOS-NRFANRHFSA-N
XLogP6.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.85
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-3-(3-methylanilino)-1-phenylpropan-1-one
CID 132592096
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
3-(3-methylanilino)-1-(4-methylphenyl)-3-(4-nitrophenyl)propan-1-one
CID 132593538
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
1-(4-chlorophenyl)-3-(4-methylanilino)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132591664
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one (CID 40978401) is (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one is Cc1cccc(N[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)c1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one?
The InChIKey is JCLQEDYCXSKMOS-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19ClFNO/c1-15-3-2-4-20(13-15)25-21(16-7-11-19(24)12-8-16)14-22(26)17-5-9-18(23)10-6-17/h2-13,21,25H,14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one?
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one has a molecular weight of 367.85 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one is sourced from PubChem (CID 40978401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).