1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one

C14H16ClFO2 — CID 82802705

IUPAC1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFO2/c15-13-5-1-3-10(14(13)16)9-11(17)6-7-12-4-2-8-18-12/h1,3,5,12H,2,4,6-9H2
InChIKeyCSCATVALXRIIMT-UHFFFAOYSA-N
MW270.73 g/mol
LogP3.55
Rot. Bonds5

About 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one

1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one (PubChem CID 82802705) has the molecular formula C14H16ClFO2 and a molecular weight of 270.73 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
PubChem CID82802705
Molecular FormulaC14H16ClFO2
Molecular Weight270.73 g/mol
Exact Mass270.08
IUPAC Name1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one
SMILESO=C(CCC1CCCO1)Cc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFO2/c15-13-5-1-3-10(14(13)16)9-11(17)6-7-12-4-2-8-18-12/h1,3,5,12H,2,4,6-9H2
InChIKeyCSCATVALXRIIMT-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 114976783
1-(2-fluorophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952955
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 82805857
1-(4-ethylphenyl)-4-(oxolan-2-yl)butan-2-one
CID 114963451
1-(4-iodophenyl)-4-(oxolan-2-yl)butan-2-one
CID 114974166
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
5-chloro-1-(3-chloro-2-fluorophenyl)pentan-2-one
CID 102857222
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
2-chloro-6-fluoro-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110731260
2-(3-chloro-2-fluorophenyl)-1-(oxan-4-yl)ethanone
CID 82802592
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one (CID 82802705) is 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one is O=C(CCC1CCCO1)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one?
The InChIKey is CSCATVALXRIIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO2/c15-13-5-1-3-10(14(13)16)9-11(17)6-7-12-4-2-8-18-12/h1,3,5,12H,2,4,6-9H2.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one?
1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one has a molecular weight of 270.73 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 82802705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).