3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile

C17H18FN — CID 142073780

IUPAC3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile
SMILESCC1CC=CC=C1c1ccc(C(C)CC#N)cc1F
InChIInChI=1S/C17H18FN/c1-12(9-10-19)14-7-8-16(17(18)11-14)15-6-4-3-5-13(15)2/h3-4,6-8,11-13H,5,9H2,1-2H3
InChIKeyQASBTTSSHWWTKV-UHFFFAOYSA-N
MW255.34 g/mol
LogP4.82
Rot. Bonds3

About 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile

3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile (PubChem CID 142073780) has the molecular formula C17H18FN and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile
PubChem CID142073780
Molecular FormulaC17H18FN
Molecular Weight255.34 g/mol
Exact Mass255.14
IUPAC Name3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile
SMILESCC1CC=CC=C1c1ccc(C(C)CC#N)cc1F
InChIInChI=1S/C17H18FN/c1-12(9-10-19)14-7-8-16(17(18)11-14)15-6-4-3-5-13(15)2/h3-4,6-8,11-13H,5,9H2,1-2H3
InChIKeyQASBTTSSHWWTKV-UHFFFAOYSA-N
XLogP4.82
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile?
The IUPAC name of 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile (CID 142073780) is 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile.
What is the SMILES notation for 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile?
The canonical SMILES for 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile is CC1CC=CC=C1c1ccc(C(C)CC#N)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile?
The InChIKey is QASBTTSSHWWTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN/c1-12(9-10-19)14-7-8-16(17(18)11-14)15-6-4-3-5-13(15)2/h3-4,6-8,11-13H,5,9H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile?
3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile has a molecular weight of 255.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile is sourced from PubChem (CID 142073780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).