(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone

C12H11ClF2O2 — CID 107475700

IUPAC(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2cc(F)c(F)cc2Cl)CO1
InChIInChI=1S/C12H11ClF2O2/c1-6-2-7(5-17-6)12(16)8-3-10(14)11(15)4-9(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyBKWJBDLVDNIZAO-UHFFFAOYSA-N
MW260.67 g/mol
LogP3.23
Rot. Bonds2

About (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone

(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone (PubChem CID 107475700) has the molecular formula C12H11ClF2O2 and a molecular weight of 260.67 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone
PubChem CID107475700
Molecular FormulaC12H11ClF2O2
Molecular Weight260.67 g/mol
Exact Mass260.04
IUPAC Name(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone
SMILESCC1CC(C(=O)c2cc(F)c(F)cc2Cl)CO1
InChIInChI=1S/C12H11ClF2O2/c1-6-2-7(5-17-6)12(16)8-3-10(14)11(15)4-9(8)13/h3-4,6-7H,2,5H2,1H3
InChIKeyBKWJBDLVDNIZAO-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methanone
CID 114824695
(5-methyloxolan-3-yl)-(2,4,6-trichlorophenyl)methanone
CID 105349156
(2,5-dimethylfuran-3-yl)-(5-methyloxolan-3-yl)methanone
CID 114824778
(5-bromo-4-chlorothiophen-2-yl)-(5-methyloxolan-3-yl)methanone
CID 114824826
2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114967227
(3-aminocyclobutyl)-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 116917803
(3S,5S)-5-methyloxolane-3-carboxylic acid
CID 97300455
(4-methoxy-2-methylphenyl)-(5-methyloxolan-3-yl)methanone
CID 114965478
(2-bromo-4-methoxyphenyl)-(5-methyloxolan-3-yl)methanone
CID 114824771
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
(2-chloro-4,5-difluorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 600139
2-(2-chlorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114825779

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone (CID 107475700) is (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone is CC1CC(C(=O)c2cc(F)c(F)cc2Cl)CO1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone?
The InChIKey is BKWJBDLVDNIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O2/c1-6-2-7(5-17-6)12(16)8-3-10(14)11(15)4-9(8)13/h3-4,6-7H,2,5H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone?
(2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone has a molecular weight of 260.67 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 107475700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).