6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

C9H9F3N2 — CID 91104937

IUPAC6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C(F)(F)F)CC(N)C(C#N)=C1
InChIInChI=1S/C9H9F3N2/c1-5-2-6(4-13)8(14)3-7(5)9(10,11)12/h2,8H,3,14H2,1H3
InChIKeyVBMMPGALSIPOKR-UHFFFAOYSA-N
MW202.18 g/mol
LogP2.05
Rot. Bonds

About 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile

6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 91104937) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID91104937
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESCC1=C(C(F)(F)F)CC(N)C(C#N)=C1
InChIInChI=1S/C9H9F3N2/c1-5-2-6(4-13)8(14)3-7(5)9(10,11)12/h2,8H,3,14H2,1H3
InChIKeyVBMMPGALSIPOKR-UHFFFAOYSA-N
XLogP2.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile (CID 91104937) is 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is CC1=C(C(F)(F)F)CC(N)C(C#N)=C1.
What is the InChIKey of 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is VBMMPGALSIPOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-5-2-6(4-13)8(14)3-7(5)9(10,11)12/h2,8H,3,14H2,1H3.
What are the key properties of 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile?
6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 202.18 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 91104937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).