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

C8H12FN — CID 89423796

IUPAC(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCC1=CC(CN)CC=C1F
InChIInChI=1S/C8H12FN/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5,10H2,1H3
InChIKeyXMCKYGZIJQYTLB-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.76
Rot. Bonds1

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

(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 89423796) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Name(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine
PubChem CID89423796
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCC1=CC(CN)CC=C1F
InChIInChI=1S/C8H12FN/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5,10H2,1H3
InChIKeyXMCKYGZIJQYTLB-UHFFFAOYSA-N
XLogP1.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine (CID 89423796) is (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine is CC1=CC(CN)CC=C1F.
What is the InChIKey of (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is XMCKYGZIJQYTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-6-4-7(5-10)2-3-8(6)9/h3-4,7H,2,5,10H2,1H3.
What are the key properties of (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine?
(4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 141.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylcyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 89423796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).