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

C15H13F2N — CID 175435865

IUPAC2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N/c1-11-4-2-3-7-15(11,8-9-18)13-6-5-12(16)10-14(13)17/h2-7,10-11H,8H2,1H3
InChIKeyWIUWVHOCHBOPPR-UHFFFAOYSA-N
MW245.27 g/mol
LogP3.88
Rot. Bonds2

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

2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 175435865) has the molecular formula C15H13F2N and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID175435865
Molecular FormulaC15H13F2N
Molecular Weight245.27 g/mol
Exact Mass245.10
IUPAC Name2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile
SMILESCC1C=CC=CC1(CC#N)c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N/c1-11-4-2-3-7-15(11,8-9-18)13-6-5-12(16)10-14(13)17/h2-7,10-11H,8H2,1H3
InChIKeyWIUWVHOCHBOPPR-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Diphenylacetonitrile
CID 6837
m-Trifluoromethylphenylacetonitrile
CID 75360
4-Isopropylbenzonitrile
CID 26289
Benzeneacetonitrile, 4-fluoro-
CID 68016
(4-tert-Butylphenyl)acetonitrile
CID 76784
2-Phenylhexanenitrile
CID 97799
2-Phenylpropionitrile
CID 15761
Benzeneacetonitrile, alpha-ethyl-
CID 95334
2,3-Diphenylpropiononitrile
CID 95296
1,3,5-Pentanetricarbonitrile, 3-phenyl-
CID 96634
2-Benzyl-2-methyl-3-butenitrile
CID 5463804
3,3-Diphenylpropiononitrile
CID 75295

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile (CID 175435865) is 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is CC1C=CC=CC1(CC#N)c1ccc(F)cc1F.
What is the InChIKey of 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is WIUWVHOCHBOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N/c1-11-4-2-3-7-15(11,8-9-18)13-6-5-12(16)10-14(13)17/h2-7,10-11H,8H2,1H3.
What are the key properties of 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile?
2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 245.27 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-difluorophenyl)-6-methylcyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 175435865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).