3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine

C8H8F3N — CID 89122883

IUPAC3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
SMILESNC1=CC(C(F)(F)F)C=CC=C1
InChIInChI=1S/C8H8F3N/c9-8(10,11)6-3-1-2-4-7(12)5-6/h1-6H,12H2
InChIKeyTYNYDYAYSFGVSN-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.13
Rot. Bonds

About 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine

3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 89122883) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
PubChem CID89122883
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine
SMILESNC1=CC(C(F)(F)F)C=CC=C1
InChIInChI=1S/C8H8F3N/c9-8(10,11)6-3-1-2-4-7(12)5-6/h1-6H,12H2
InChIKeyTYNYDYAYSFGVSN-UHFFFAOYSA-N
XLogP2.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine (CID 89122883) is 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine is NC1=CC(C(F)(F)F)C=CC=C1.
What is the InChIKey of 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is TYNYDYAYSFGVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c9-8(10,11)6-3-1-2-4-7(12)5-6/h1-6H,12H2.
What are the key properties of 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine?
3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 175.15 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 89122883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).