2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C8H10F3N — CID 162584585

IUPAC2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CC(C(F)(F)F)C=C1
InChIInChI=1S/C8H10F3N/c1-5-2-3-6(4-7(5)12)8(9,10)11/h2-3,6H,4,12H2,1H3
InChIKeyYQNKVHREYQMIMX-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.36
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 162584585) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID162584585
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCC1=C(N)CC(C(F)(F)F)C=C1
InChIInChI=1S/C8H10F3N/c1-5-2-3-6(4-7(5)12)8(9,10)11/h2-3,6H,4,12H2,1H3
InChIKeyYQNKVHREYQMIMX-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 162584585) is 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CC1=C(N)CC(C(F)(F)F)C=C1.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is YQNKVHREYQMIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-5-2-3-6(4-7(5)12)8(9,10)11/h2-3,6H,4,12H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 177.17 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 162584585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).