2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine

C11H12ClFN2 — CID 146821333

IUPAC2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine
SMILESC/N=C(\C)C(Cl)=C(N)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-3-5-9(13)6-4-8/h3-6H,14H2,1-2H3/b11-10?,15-7+
InChIKeyDVQUORFGMVLOSK-RZMSCKIGSA-N
MW226.68 g/mol
LogP2.78
Rot. Bonds2

About 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine

2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine (PubChem CID 146821333) has the molecular formula C11H12ClFN2 and a molecular weight of 226.68 g/mol. Its IUPAC name is 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine.

Molecular Properties

Compound Name2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine
PubChem CID146821333
Molecular FormulaC11H12ClFN2
Molecular Weight226.68 g/mol
Exact Mass226.07
IUPAC Name2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine
SMILESC/N=C(\C)C(Cl)=C(N)c1ccc(F)cc1
InChIInChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-3-5-9(13)6-4-8/h3-6H,14H2,1-2H3/b11-10?,15-7+
InChIKeyDVQUORFGMVLOSK-RZMSCKIGSA-N
XLogP2.78
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine?
The IUPAC name of 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine (CID 146821333) is 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine.
What is the SMILES notation for 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine?
The canonical SMILES for 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine is C/N=C(\C)C(Cl)=C(N)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine?
The InChIKey is DVQUORFGMVLOSK-RZMSCKIGSA-N. The full InChI is InChI=1S/C11H12ClFN2/c1-7(15-2)10(12)11(14)8-3-5-9(13)6-4-8/h3-6H,14H2,1-2H3/b11-10?,15-7+.
What are the key properties of 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine?
2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine has a molecular weight of 226.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-fluorophenyl)-3-methyliminobut-1-en-1-amine is sourced from PubChem (CID 146821333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).