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

C12H11ClF2O2 — CID 107138527

IUPAC(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)C1CCCOC1
InChIInChI=1S/C12H11ClF2O2/c13-9-5-10(14)8(4-11(9)15)12(16)7-2-1-3-17-6-7/h4-5,7H,1-3,6H2
InChIKeyDEZQRRCWPLMBJY-UHFFFAOYSA-N
MW260.67 g/mol
LogP3.23
Rot. Bonds2

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

(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone (PubChem CID 107138527) has the molecular formula C12H11ClF2O2 and a molecular weight of 260.67 g/mol. Its IUPAC name is (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
PubChem CID107138527
Molecular FormulaC12H11ClF2O2
Molecular Weight260.67 g/mol
Exact Mass260.04
IUPAC Name(4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone
SMILESO=C(c1cc(F)c(Cl)cc1F)C1CCCOC1
InChIInChI=1S/C12H11ClF2O2/c13-9-5-10(14)8(4-11(9)15)12(16)7-2-1-3-17-6-7/h4-5,7H,1-3,6H2
InChIKeyDEZQRRCWPLMBJY-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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone?
The IUPAC name of (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone (CID 107138527) is (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone.
What is the SMILES notation for (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone?
The canonical SMILES for (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone is O=C(c1cc(F)c(Cl)cc1F)C1CCCOC1.
What is the InChIKey of (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone?
The InChIKey is DEZQRRCWPLMBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2O2/c13-9-5-10(14)8(4-11(9)15)12(16)7-2-1-3-17-6-7/h4-5,7H,1-3,6H2.
What are the key properties of (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone?
(4-chloro-2,5-difluorophenyl)-(oxan-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 (4-chloro-2,5-difluorophenyl)-(oxan-3-yl)methanone is sourced from PubChem (CID 107138527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).