[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

C8H9F4N — CID 89270131

IUPAC[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=C(C(F)(F)F)CCC(F)=C1
InChIInChI=1S/C8H9F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h3H,1-2,4,13H2
InChIKeyJAFISLAETCIYKU-UHFFFAOYSA-N
MW195.16 g/mol
LogP2.45
Rot. Bonds1

About [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine

[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (PubChem CID 89270131) has the molecular formula C8H9F4N and a molecular weight of 195.16 g/mol. Its IUPAC name is [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.

Molecular Properties

Compound Name[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
PubChem CID89270131
Molecular FormulaC8H9F4N
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine
SMILESNCC1=C(C(F)(F)F)CCC(F)=C1
InChIInChI=1S/C8H9F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h3H,1-2,4,13H2
InChIKeyJAFISLAETCIYKU-UHFFFAOYSA-N
XLogP2.45
TPSA26.02 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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The IUPAC name of [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine (CID 89270131) is [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine.
What is the SMILES notation for [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The canonical SMILES for [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is NCC1=C(C(F)(F)F)CCC(F)=C1.
What is the InChIKey of [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
The InChIKey is JAFISLAETCIYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h3H,1-2,4,13H2.
What are the key properties of [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine?
[5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine has a molecular weight of 195.16 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methanamine is sourced from PubChem (CID 89270131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).