(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one

C17H16ClFO2 — CID 102347185

IUPAC(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one
SMILESCC(=O)[C@H](Cc1ccc(F)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFO2/c1-11(20)16(10-12-2-8-15(19)9-3-12)17(21)13-4-6-14(18)7-5-13/h2-9,16-17,21H,10H2,1H3/t16-,17-/m0/s1
InChIKeyBCQDSTLJEVOKKD-IRXDYDNUSA-N
MW306.76 g/mol
LogP3.96
Rot. Bonds5

About (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one

(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one (PubChem CID 102347185) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one
PubChem CID102347185
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one
SMILESCC(=O)[C@H](Cc1ccc(F)cc1)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClFO2/c1-11(20)16(10-12-2-8-15(19)9-3-12)17(21)13-4-6-14(18)7-5-13/h2-9,16-17,21H,10H2,1H3/t16-,17-/m0/s1
InChIKeyBCQDSTLJEVOKKD-IRXDYDNUSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-3-hydroxy-2-[(4-methoxyphenyl)methyl]propanoic acid
CID 22261867
ethyl 2-[(4-fluorophenyl)methyl]-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 22261474
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
3-(4-fluorophenyl)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxypropanoic acid
CID 22261853
3-bromo-4-(4-fluorophenyl)butan-2-one
CID 62395510
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
3-(4-chlorophenyl)-N-(diaminomethylidene)-2-(4-fluorophenyl)propanamide
CID 90028430
1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-methylbutan-2-ol
CID 64770114
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one?
The IUPAC name of (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one (CID 102347185) is (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one.
What is the SMILES notation for (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one?
The canonical SMILES for (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one is CC(=O)[C@H](Cc1ccc(F)cc1)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one?
The InChIKey is BCQDSTLJEVOKKD-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-11(20)16(10-12-2-8-15(19)9-3-12)17(21)13-4-6-14(18)7-5-13/h2-9,16-17,21H,10H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one?
(3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one has a molecular weight of 306.76 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]-4-hydroxybutan-2-one is sourced from PubChem (CID 102347185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).