1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

C7H7F4N — CID 69149864

IUPAC1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC=CC1C(F)(F)F
InChIInChI=1S/C7H7F4N/c8-6(12)4-2-1-3-5(6)7(9,10)11/h1-5H,12H2
InChIKeyUCVZDQYKRHOGIV-UHFFFAOYSA-N
MW181.13 g/mol
LogP1.92
Rot. Bonds

About 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine

1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 69149864) has the molecular formula C7H7F4N and a molecular weight of 181.13 g/mol. Its IUPAC name is 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
PubChem CID69149864
Molecular FormulaC7H7F4N
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Name1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
SMILESNC1(F)C=CC=CC1C(F)(F)F
InChIInChI=1S/C7H7F4N/c8-6(12)4-2-1-3-5(6)7(9,10)11/h1-5H,12H2
InChIKeyUCVZDQYKRHOGIV-UHFFFAOYSA-N
XLogP1.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.13
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine (CID 69149864) is 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is NC1(F)C=CC=CC1C(F)(F)F.
What is the InChIKey of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is UCVZDQYKRHOGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N/c8-6(12)4-2-1-3-5(6)7(9,10)11/h1-5H,12H2.
What are the key properties of 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine?
1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 181.13 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 69149864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).