1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

C12H14ClF4NO — CID 82994637

IUPAC1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClF4NO/c1-8(9-2-3-10(13)11(14)6-9)18-4-5-19-7-12(15,16)17/h2-3,6,8,18H,4-5,7H2,1H3
InChIKeyMNCJZQWEWKJCKZ-UHFFFAOYSA-N
MW299.70 g/mol
LogP3.71
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine

1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (PubChem CID 82994637) has the molecular formula C12H14ClF4NO and a molecular weight of 299.70 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
PubChem CID82994637
Molecular FormulaC12H14ClF4NO
Molecular Weight299.70 g/mol
Exact Mass299.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
SMILESCC(NCCOCC(F)(F)F)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClF4NO/c1-8(9-2-3-10(13)11(14)6-9)18-4-5-19-7-12(15,16)17/h2-3,6,8,18H,4-5,7H2,1H3
InChIKeyMNCJZQWEWKJCKZ-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.70
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63827300
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(4-chloro-3-fluorophenyl)ethyl]but-3-en-1-amine
CID 115901843
5-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 103914694
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703
(E)-N-[1-(4-chloro-3-fluorophenyl)ethyl]pent-3-en-1-amine
CID 115890259
5-fluoro-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
CID 63828726
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
CID 63828539
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83141596

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine (CID 82994637) is 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is CC(NCCOCC(F)(F)F)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
The InChIKey is MNCJZQWEWKJCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF4NO/c1-8(9-2-3-10(13)11(14)6-9)18-4-5-19-7-12(15,16)17/h2-3,6,8,18H,4-5,7H2,1H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine?
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine has a molecular weight of 299.70 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine is sourced from PubChem (CID 82994637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).