2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

C9H8F3N — CID 163487561

IUPAC2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESN#CCC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,7H,4,6H2
InChIKeyCJVREFYKEPVWDH-UHFFFAOYSA-N
MW187.16 g/mol
LogP2.96
Rot. Bonds1

About 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile

2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (PubChem CID 163487561) has the molecular formula C9H8F3N and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
PubChem CID163487561
Molecular FormulaC9H8F3N
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile
SMILESN#CCC1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C9H8F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,7H,4,6H2
InChIKeyCJVREFYKEPVWDH-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The IUPAC name of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile (CID 163487561) is 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The canonical SMILES for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is N#CCC1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
The InChIKey is CJVREFYKEPVWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,7H,4,6H2.
What are the key properties of 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile?
2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile has a molecular weight of 187.16 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetonitrile is sourced from PubChem (CID 163487561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).