1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine

C9H9ClFNO — CID 57049882

IUPAC1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO/c1-6(12-13-2)7-3-4-9(11)8(10)5-7/h3-5,12H,1H2,2H3
InChIKeyNJKTWQIOOIQHKW-UHFFFAOYSA-N
MW201.63 g/mol
LogP2.60
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine

1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine (PubChem CID 57049882) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
PubChem CID57049882
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO/c1-6(12-13-2)7-3-4-9(11)8(10)5-7/h3-5,12H,1H2,2H3
InChIKeyNJKTWQIOOIQHKW-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

n-(3-Chloro-4-fluoro-benzyl)-o-methyl-hydroxylamine
CID 12146882
n-(2-Chloro-4-fluoro-benzyl)-o-methyl-hydroxylamine
CID 22485666
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine
CID 56977854
1-(2,4-difluorophenyl)-N-methoxyethenamine
CID 57050334
1-(3,4-difluorophenyl)-N-methoxyethenamine
CID 57058181
1-(4-chloro-3-fluorophenyl)-N-methoxyethenamine
CID 57065375
1-(2-fluorophenyl)-N-methoxyethenamine
CID 57082075
1-(2-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57087609
1-(2,5-difluorophenyl)-N-methoxyethenamine
CID 57227492
1-(4-fluorophenyl)-N-methoxyprop-1-en-1-amine
CID 57266923
1-(4-fluorophenyl)-N-methoxypent-1-en-1-amine
CID 57284314
1-chloro-4-fluoro-2-[(E)-1-nitrobut-1-enyl]benzene
CID 58252364

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine (CID 57049882) is 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine is C=C(NOC)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine?
The InChIKey is NJKTWQIOOIQHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO/c1-6(12-13-2)7-3-4-9(11)8(10)5-7/h3-5,12H,1H2,2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine?
1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine has a molecular weight of 201.63 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine is sourced from PubChem (CID 57049882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).