(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone

C13H10ClFO — CID 70090183

IUPAC(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(F)(Cl)C=C1)c1ccccc1
InChIInChI=1S/C13H10ClFO/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKVRQLDYCHPBKMN-UHFFFAOYSA-N
MW236.67 g/mol
LogP3.66
Rot. Bonds2

About (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone

(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 70090183) has the molecular formula C13H10ClFO and a molecular weight of 236.67 g/mol. Its IUPAC name is (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID70090183
Molecular FormulaC13H10ClFO
Molecular Weight236.67 g/mol
Exact Mass236.04
IUPAC Name(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CCC(F)(Cl)C=C1)c1ccccc1
InChIInChI=1S/C13H10ClFO/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyKVRQLDYCHPBKMN-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzoylcyclohexa-2,4-diene-1,1-dicarbonyl chloride
CID 88606159
bis(carbonochloridic acid);(4,4-dihydroxycyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 160659155
(4-benzyl-4-chlorocyclohexa-1,5-dien-1-yl)-phenylmethanone
CID 67224165
[4-chloro-4-(2-phenylethyl)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174486763
(4-benzoyl-4-fluorocyclohexa-1,5-dien-1-yl)-(4-hydroxyphenyl)methanone
CID 70407739
[4,4-bis[bis(ethenyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 67900107
[4-(1-bromopropyl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174368907
[4,4-bis[bis(prop-2-enyl)amino]cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 68762259
[4-(4-aminothiophen-2-yl)-4-chlorocyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174510517
(4-benzoyl-1-prop-2-enoyloxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 67981244
bis(4-benzoyl-4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 67009867
[4-chloro-4-(2-nitroanilino)cyclohexa-1,5-dien-1-yl]-phenylmethanone
CID 174392923

Frequently Asked Questions

What is the IUPAC name of (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 70090183) is (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone is O=C(C1=CCC(F)(Cl)C=C1)c1ccccc1.
What is the InChIKey of (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is KVRQLDYCHPBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO/c14-13(15)8-6-11(7-9-13)12(16)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 236.67 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-4-fluorocyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 70090183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).