(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one

C10H10ClFO3 — CID 101434989

IUPAC(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFO3/c1-5(13)9(14)10(15)6-2-3-8(12)7(11)4-6/h2-4,9-10,14-15H,1H3/t9-,10-/m0/s1
InChIKeyMYURAPGNTRBCKL-UWVGGRQHSA-N
MW232.64 g/mol
LogP1.46
Rot. Bonds3

About (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one

(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one (PubChem CID 101434989) has the molecular formula C10H10ClFO3 and a molecular weight of 232.64 g/mol. Its IUPAC name is (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
PubChem CID101434989
Molecular FormulaC10H10ClFO3
Molecular Weight232.64 g/mol
Exact Mass232.03
IUPAC Name(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
SMILESCC(=O)[C@H](O)[C@@H](O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H10ClFO3/c1-5(13)9(14)10(15)6-2-3-8(12)7(11)4-6/h2-4,9-10,14-15H,1H3/t9-,10-/m0/s1
InChIKeyMYURAPGNTRBCKL-UWVGGRQHSA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.64
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 123846635
2-amino-3-(3-chloro-4-fluorophenyl)-3-hydroxypropanoic acid
CID 81155550
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
2-amino-1-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 123991915
3-(4-acetyl-3-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824284
(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658
(3-chloro-4-fluorophenyl)-methoxymethanol
CID 175241908
3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropanoic acid
CID 170824279
2-amino-1-(3-chloro-4-fluorophenyl)-4-methylpentan-1-ol
CID 81152208
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
(1R,2R)-1-amino-1-(3-chloro-4-fluorophenyl)propan-2-ol
CID 130663904
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one?
The IUPAC name of (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one (CID 101434989) is (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one.
What is the SMILES notation for (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one?
The canonical SMILES for (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one is CC(=O)[C@H](O)[C@@H](O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one?
The InChIKey is MYURAPGNTRBCKL-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H10ClFO3/c1-5(13)9(14)10(15)6-2-3-8(12)7(11)4-6/h2-4,9-10,14-15H,1H3/t9-,10-/m0/s1.
What are the key properties of (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one?
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one has a molecular weight of 232.64 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one is sourced from PubChem (CID 101434989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).