ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile

C12H16F3N — CID 142829712

IUPACethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile
SMILESCC.CC1=CCCC(C#N)C(C(F)(F)F)=C1
InChIInChI=1S/C10H10F3N.C2H6/c1-7-3-2-4-8(6-14)9(5-7)10(11,12)13;1-2/h3,5,8H,2,4H2,1H3;1-2H3
InChIKeyIXEOVHKIKOEQGE-UHFFFAOYSA-N
MW231.26 g/mol
LogP4.38
Rot. Bonds

About ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile

ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile (PubChem CID 142829712) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Nameethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile
PubChem CID142829712
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Nameethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile
SMILESCC.CC1=CCCC(C#N)C(C(F)(F)F)=C1
InChIInChI=1S/C10H10F3N.C2H6/c1-7-3-2-4-8(6-14)9(5-7)10(11,12)13;1-2/h3,5,8H,2,4H2,1H3;1-2H3
InChIKeyIXEOVHKIKOEQGE-UHFFFAOYSA-N
XLogP4.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile?
The IUPAC name of ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile (CID 142829712) is ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile.
What is the SMILES notation for ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile?
The canonical SMILES for ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile is CC.CC1=CCCC(C#N)C(C(F)(F)F)=C1.
What is the InChIKey of ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile?
The InChIKey is IXEOVHKIKOEQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N.C2H6/c1-7-3-2-4-8(6-14)9(5-7)10(11,12)13;1-2/h3,5,8H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile?
ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile has a molecular weight of 231.26 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-(trifluoromethyl)cyclohepta-2,4-diene-1-carbonitrile is sourced from PubChem (CID 142829712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).