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

C9H12F3N — CID 89385189

IUPAC1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-4,6,8H,5,13H2,1H3
InChIKeySPAAAOCFMIXETO-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.40
Rot. Bonds1

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

1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 89385189) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID89385189
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C9H12F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-4,6,8H,5,13H2,1H3
InChIKeySPAAAOCFMIXETO-UHFFFAOYSA-N
XLogP2.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Dihydrotoluidin
CID 89012782
1-Cyclohexa-1,5-dien-1-ylethanamine
CID 91106318
2-Fluoro-2-methylaniline
CID 22273309
6-(Trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 23505215
6-Methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 67321718
3-Fluoro-4-methylcyclohexa-2,4-dien-1-amine
CID 67710936
3-Fluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 68045101
4-Ethyl-6-fluoro-3-methylcyclohexa-2,4-dien-1-amine
CID 68084234
(1R)-1-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 68097553
3,6-Difluoro-6-methylcyclohexa-2,4-dien-1-amine
CID 69362924
2-Fluoro-6,6-dimethylcyclohexa-2,4-dien-1-amine
CID 70479839
1-[3-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethanamine
CID 77408480

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine (CID 89385189) is 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine is CC(N)C1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is SPAAAOCFMIXETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-4,6,8H,5,13H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine?
1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 191.20 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 89385189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).