2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

C15H14FN — CID 175435860

IUPAC2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1cccc(F)c1
InChIInChI=1S/C15H14FN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3
InChIKeyOLTBUSCEMHCABB-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.74
Rot. Bonds2

About 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile

2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 175435860) has the molecular formula C15H14FN and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID175435860
Molecular FormulaC15H14FN
Molecular Weight227.28 g/mol
Exact Mass227.11
IUPAC Name2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1cccc(F)c1
InChIInChI=1S/C15H14FN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3
InChIKeyOLTBUSCEMHCABB-UHFFFAOYSA-N
XLogP3.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[1-(3-chlorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435873
2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435865
2-[1-(4-methoxyphenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
CID 175435857
2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
CID 151237480
2-[1-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81365372
1-(3-fluorophenyl)-2-methylcyclopropan-1-ol
CID 79333941
ethane;3-fluorobenzonitrile
CID 143604554
[1-(3-fluorophenyl)-3-propylcyclobutyl]methanamine
CID 65013573
1-(3-fluorophenyl)-3-oxocyclobutane-1-carbonitrile
CID 64904818
3-(3-fluorophenyl)oxetane-3-carbonitrile
CID 112707055
1-fluoro-3-(1-methylcyclopropyl)benzene
CID 90779989
2-[1-[[(3-fluorophenyl)methylamino]methyl]cyclopropyl]acetonitrile
CID 65481545

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (CID 175435860) is 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is CC1C=CC=CC1(CC#N)c1cccc(F)c1.
What is the InChIKey of 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is OLTBUSCEMHCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN/c1-12-5-2-3-8-15(12,9-10-17)13-6-4-7-14(16)11-13/h2-8,11-12H,9H2,1H3.
What are the key properties of 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 227.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 175435860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).