1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one

C10H10ClFO2 — CID 103451311

IUPAC1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFO2/c1-6(13)10(14)5-7-8(11)3-2-4-9(7)12/h2-4,6,13H,5H2,1H3
InChIKeyKPXJZNOSIPXFHH-UHFFFAOYSA-N
MW216.64 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one

1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one (PubChem CID 103451311) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
PubChem CID103451311
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
SMILESCC(O)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C10H10ClFO2/c1-6(13)10(14)5-7-8(11)3-2-4-9(7)12/h2-4,6,13H,5H2,1H3
InChIKeyKPXJZNOSIPXFHH-UHFFFAOYSA-N
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 82920197
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
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6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
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(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
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ethyl 4-(2-chloro-6-fluorophenyl)-2-ethyl-3-oxobutanoate
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5-amino-1-(2-chloro-6-fluorophenyl)-4-methylpentan-2-one
CID 116596491
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(2-chloro-6-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 39951192
2-(2-chloro-6-fluorophenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112704720
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
N-[(2S)-1-aminopropan-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide;hydrochloride
CID 120505968

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one (CID 103451311) is 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one is CC(O)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one?
The InChIKey is KPXJZNOSIPXFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-6(13)10(14)5-7-8(11)3-2-4-9(7)12/h2-4,6,13H,5H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one?
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one has a molecular weight of 216.64 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one is sourced from PubChem (CID 103451311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).