2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

C8H8ClF4N — CID 129296289

IUPAC2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=C(Cl)C=C(C(F)(F)F)CC1F
InChIInChI=1S/C8H8ClF4N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2,6,14H,3H2,1H3
InChIKeyIJURJIJCYZZNBA-UHFFFAOYSA-N
MW229.60 g/mol
LogP2.89
Rot. Bonds1

About 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine

2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 129296289) has the molecular formula C8H8ClF4N and a molecular weight of 229.60 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID129296289
Molecular FormulaC8H8ClF4N
Molecular Weight229.60 g/mol
Exact Mass229.03
IUPAC Name2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=C(Cl)C=C(C(F)(F)F)CC1F
InChIInChI=1S/C8H8ClF4N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2,6,14H,3H2,1H3
InChIKeyIJURJIJCYZZNBA-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 129296289) is 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CNC1=C(Cl)C=C(C(F)(F)F)CC1F.
What is the InChIKey of 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is IJURJIJCYZZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF4N/c1-14-7-5(9)2-4(3-6(7)10)8(11,12)13/h2,6,14H,3H2,1H3.
What are the key properties of 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 229.60 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 129296289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).