2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C7H7F4N — CID 138712176

IUPAC2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESNC1=C(F)C=C(C(F)(F)F)CC1
InChIInChI=1S/C7H7F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h3H,1-2,12H2
InChIKeyNGPKALUDFIJTSF-UHFFFAOYSA-N
MW181.13 g/mol
LogP2.41
Rot. Bonds

About 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 138712176) has the molecular formula C7H7F4N and a molecular weight of 181.13 g/mol. Its IUPAC name is 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID138712176
Molecular FormulaC7H7F4N
Molecular Weight181.13 g/mol
Exact Mass181.05
IUPAC Name2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESNC1=C(F)C=C(C(F)(F)F)CC1
InChIInChI=1S/C7H7F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h3H,1-2,12H2
InChIKeyNGPKALUDFIJTSF-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 138712176) is 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is NC1=C(F)C=C(C(F)(F)F)CC1.
What is the InChIKey of 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is NGPKALUDFIJTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F4N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h3H,1-2,12H2.
What are the key properties of 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 181.13 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 138712176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).