1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine

C10H9ClF3NO — CID 56977854

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO/c1-6(15-16-2)7-3-4-9(11)8(5-7)10(12,13)14/h3-5,15H,1H2,2H3
InChIKeyLBBIKRZFKRZTHG-UHFFFAOYSA-N
MW251.63 g/mol
LogP3.48
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine

1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine (PubChem CID 56977854) has the molecular formula C10H9ClF3NO and a molecular weight of 251.63 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine
PubChem CID56977854
Molecular FormulaC10H9ClF3NO
Molecular Weight251.63 g/mol
Exact Mass251.03
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine
SMILESC=C(NOC)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C10H9ClF3NO/c1-6(15-16-2)7-3-4-9(11)8(5-7)10(12,13)14/h3-5,15H,1H2,2H3
InChIKeyLBBIKRZFKRZTHG-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 53.48
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

1-(4-Chloro-3-(trifluoromethyl)phenyl)ethanamine
CID 18543340
(1S)-1-(4-Chloro-3-methylphenyl)-2,2,2-trifluoroethylamine
CID 56971881
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57049882
1-(4-chloro-3-fluorophenyl)-N-methoxyethenamine
CID 57065375
1-(2-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57087609
(S)-1-(4-chloro-3-methyl-phenyl)-2,2,2-trifluoro-ethylamine hydrochloride
CID 57517340
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-amine
CID 57658975
1-(4-Chloro-3-methylphenyl)-2,2,2-trifluoroethan-1-amine
CID 66511448
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
1-[2-Chloro-5-(trifluoromethyl)phenyl]ethan-1-amine
CID 78001928
(Z)-2-amino-2-[4-chloro-3-(trifluoromethyl)phenyl]ethenethiol
CID 88900352

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine (CID 56977854) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine is C=C(NOC)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine?
The InChIKey is LBBIKRZFKRZTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO/c1-6(15-16-2)7-3-4-9(11)8(5-7)10(12,13)14/h3-5,15H,1H2,2H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine?
1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine has a molecular weight of 251.63 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methoxyethenamine is sourced from PubChem (CID 56977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).