2-fluoro-4-(4-fluorocyclohexyl)benzonitrile

C13H13F2N — CID 18344277

IUPAC2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
SMILESN#Cc1ccc(C2CCC(F)CC2)cc1F
InChIInChI=1S/C13H13F2N/c14-12-5-3-9(4-6-12)10-1-2-11(8-16)13(15)7-10/h1-2,7,9,12H,3-6H2
InChIKeyLGFQKPBBQGULGD-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.69
Rot. Bonds1

About 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile

2-fluoro-4-(4-fluorocyclohexyl)benzonitrile (PubChem CID 18344277) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
PubChem CID18344277
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
SMILESN#Cc1ccc(C2CCC(F)CC2)cc1F
InChIInChI=1S/C13H13F2N/c14-12-5-3-9(4-6-12)10-1-2-11(8-16)13(15)7-10/h1-2,7,9,12H,3-6H2
InChIKeyLGFQKPBBQGULGD-UHFFFAOYSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile?
The IUPAC name of 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile (CID 18344277) is 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile is N#Cc1ccc(C2CCC(F)CC2)cc1F.
What is the InChIKey of 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile?
The InChIKey is LGFQKPBBQGULGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c14-12-5-3-9(4-6-12)10-1-2-11(8-16)13(15)7-10/h1-2,7,9,12H,3-6H2.
What are the key properties of 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile?
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile has a molecular weight of 221.25 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-fluorocyclohexyl)benzonitrile is sourced from PubChem (CID 18344277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).