2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine

C9H14FN — CID 89024296

IUPAC2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine
SMILESCC1C=C(CCN)C=CC1F
InChIInChI=1S/C9H14FN/c1-7-6-8(4-5-11)2-3-9(7)10/h2-3,6-7,9H,4-5,11H2,1H3
InChIKeyCNRKMXJVAGYEOP-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.81
Rot. Bonds2

About 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine

2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine (PubChem CID 89024296) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine
PubChem CID89024296
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine
SMILESCC1C=C(CCN)C=CC1F
InChIInChI=1S/C9H14FN/c1-7-6-8(4-5-11)2-3-9(7)10/h2-3,6-7,9H,4-5,11H2,1H3
InChIKeyCNRKMXJVAGYEOP-UHFFFAOYSA-N
XLogP1.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine?
The IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine (CID 89024296) is 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine is CC1C=C(CCN)C=CC1F.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine?
The InChIKey is CNRKMXJVAGYEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-7-6-8(4-5-11)2-3-9(7)10/h2-3,6-7,9H,4-5,11H2,1H3.
What are the key properties of 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine?
2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine has a molecular weight of 155.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)ethanamine is sourced from PubChem (CID 89024296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).