(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H10F2O — CID 19864016

IUPAC(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(F)C=CC(F)=CC1
InChIInChI=1S/C13H10F2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyFDQJEGGUPFESSJ-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.39
Rot. Bonds2

About (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone

(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 19864016) has the molecular formula C13H10F2O and a molecular weight of 220.22 g/mol. Its IUPAC name is (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID19864016
Molecular FormulaC13H10F2O
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(F)C=CC(F)=CC1
InChIInChI=1S/C13H10F2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyFDQJEGGUPFESSJ-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 19864016) is (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(F)C=CC(F)=CC1.
What is the InChIKey of (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is FDQJEGGUPFESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O/c14-11-6-8-13(15,9-7-11)12(16)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone?
(1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 220.22 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-difluorocyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 19864016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).