3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine

C7H9ClFN — CID 123613514

IUPAC3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine
SMILESC/N=C1/C=C(Cl)C(F)CC1
InChIInChI=1S/C7H9ClFN/c1-10-5-2-3-7(9)6(8)4-5/h4,7H,2-3H2,1H3/b10-5+
InChIKeyWQZGVCPGWAYMBD-BJMVGYQFSA-N
MW161.61 g/mol
LogP2.31
Rot. Bonds

About 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine

3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine (PubChem CID 123613514) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine
PubChem CID123613514
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine
SMILESC/N=C1/C=C(Cl)C(F)CC1
InChIInChI=1S/C7H9ClFN/c1-10-5-2-3-7(9)6(8)4-5/h4,7H,2-3H2,1H3/b10-5+
InChIKeyWQZGVCPGWAYMBD-BJMVGYQFSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine?
The IUPAC name of 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine (CID 123613514) is 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine.
What is the SMILES notation for 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine?
The canonical SMILES for 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine is C/N=C1/C=C(Cl)C(F)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine?
The InChIKey is WQZGVCPGWAYMBD-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-10-5-2-3-7(9)6(8)4-5/h4,7H,2-3H2,1H3/b10-5+.
What are the key properties of 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine?
3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine has a molecular weight of 161.61 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-methylcyclohex-2-en-1-imine is sourced from PubChem (CID 123613514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).