5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine

C7H9ClFN — CID 70458724

IUPAC5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)CC(N)=CC=C1F
InChIInChI=1S/C7H9ClFN/c1-7(8)4-5(10)2-3-6(7)9/h2-3H,4,10H2,1H3
InChIKeySXQKAFVLUIQFMF-UHFFFAOYSA-N
MW161.61 g/mol
LogP2.08
Rot. Bonds

About 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine

5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 70458724) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID70458724
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)CC(N)=CC=C1F
InChIInChI=1S/C7H9ClFN/c1-7(8)4-5(10)2-3-6(7)9/h2-3H,4,10H2,1H3
InChIKeySXQKAFVLUIQFMF-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine (CID 70458724) is 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine is CC1(Cl)CC(N)=CC=C1F.
What is the InChIKey of 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is SXQKAFVLUIQFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-7(8)4-5(10)2-3-6(7)9/h2-3H,4,10H2,1H3.
What are the key properties of 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine?
5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 161.61 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70458724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).