2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one

C13H12FNO — CID 158950826

IUPAC2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one
SMILES[C-]#[N+]c1ccc(C2CCCCC2=O)c(F)c1
InChIInChI=1S/C13H12FNO/c1-15-9-6-7-10(12(14)8-9)11-4-2-3-5-13(11)16/h6-8,11H,2-5H2
InChIKeyYFCBOTLWPRHZDD-UHFFFAOYSA-N
MW217.24 g/mol
LogP3.60
Rot. Bonds1

About 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one

2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one (PubChem CID 158950826) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one
PubChem CID158950826
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one
SMILES[C-]#[N+]c1ccc(C2CCCCC2=O)c(F)c1
InChIInChI=1S/C13H12FNO/c1-15-9-6-7-10(12(14)8-9)11-4-2-3-5-13(11)16/h6-8,11H,2-5H2
InChIKeyYFCBOTLWPRHZDD-UHFFFAOYSA-N
XLogP3.60
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-4-methoxyphenyl)cycloheptan-1-one
CID 103396633
(2R)-2-[2-chloro-4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 171575912
2-(2,4-dichlorophenyl)cyclopentan-1-one
CID 130164346
2-(4-fluoro-3-methylphenyl)cyclohexan-1-one
CID 21082585
2-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexan-1-one
CID 54076959
2-(5-fluoro-2-methoxyphenyl)cycloheptan-1-one
CID 82781917
(2R)-2-(2-fluorophenyl)cyclobutan-1-one
CID 129416043
2-(2-cyclobutylphenyl)cyclohexan-1-one
CID 114605762
(2R)-2-(2,3-dihydro-1H-indol-7-yl)cycloheptan-1-one
CID 97056672
(2R)-2-[2-(trifluoromethyl)phenyl]cycloheptan-1-one
CID 94603909
2-(2-cyclobutylphenyl)cycloheptan-1-one
CID 114605768
2-(6-fluoro-3-pyridinyl)cyclohexan-1-one
CID 130040579

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one?
The IUPAC name of 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one (CID 158950826) is 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one.
What is the SMILES notation for 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one?
The canonical SMILES for 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one is [C-]#[N+]c1ccc(C2CCCCC2=O)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one?
The InChIKey is YFCBOTLWPRHZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-15-9-6-7-10(12(14)8-9)11-4-2-3-5-13(11)16/h6-8,11H,2-5H2.
What are the key properties of 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one?
2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one has a molecular weight of 217.24 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-isocyanophenyl)cyclohexan-1-one is sourced from PubChem (CID 158950826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).