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

C8H9F4N — CID 143696817

IUPAC4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=CC(C(F)(F)F)=C(F)CC1
InChIInChI=1S/C8H9F4N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h4,13H,2-3H2,1H3
InChIKeyWHSSTCBRJBCQHQ-UHFFFAOYSA-N
MW195.16 g/mol
LogP2.67
Rot. Bonds1

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

4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (PubChem CID 143696817) has the molecular formula C8H9F4N and a molecular weight of 195.16 g/mol. Its IUPAC name is 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
PubChem CID143696817
Molecular FormulaC8H9F4N
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
SMILESCNC1=CC(C(F)(F)F)=C(F)CC1
InChIInChI=1S/C8H9F4N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h4,13H,2-3H2,1H3
InChIKeyWHSSTCBRJBCQHQ-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine (CID 143696817) is 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is CNC1=CC(C(F)(F)F)=C(F)CC1.
What is the InChIKey of 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is WHSSTCBRJBCQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N/c1-13-5-2-3-7(9)6(4-5)8(10,11)12/h4,13H,2-3H2,1H3.
What are the key properties of 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine?
4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 195.16 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 143696817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).