2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

C9H7F4N — CID 131992339

IUPAC2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CC(C(F)(F)F)=CC(C#N)=C1F
InChIInChI=1S/C9H7F4N/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h3,5H,2H2,1H3
InChIKeyUWHHFQGLOMTPBJ-UHFFFAOYSA-N
MW205.15 g/mol
LogP3.26
Rot. Bonds

About 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile

2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 131992339) has the molecular formula C9H7F4N and a molecular weight of 205.15 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID131992339
Molecular FormulaC9H7F4N
Molecular Weight205.15 g/mol
Exact Mass205.05
IUPAC Name2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
SMILESCC1CC(C(F)(F)F)=CC(C#N)=C1F
InChIInChI=1S/C9H7F4N/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h3,5H,2H2,1H3
InChIKeyUWHHFQGLOMTPBJ-UHFFFAOYSA-N
XLogP3.26
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile (CID 131992339) is 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is CC1CC(C(F)(F)F)=CC(C#N)=C1F.
What is the InChIKey of 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is UWHHFQGLOMTPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h3,5H,2H2,1H3.
What are the key properties of 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile?
2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 205.15 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 131992339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).