2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine

C18H15ClF3NO — CID 141270411

IUPAC2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESFC(F)(F)c1ccc2cc(CNCCc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C18H15ClF3NO/c19-15-3-1-2-12(8-15)6-7-23-11-16-9-13-4-5-14(18(20,21)22)10-17(13)24-16/h1-5,8-10,23H,6-7,11H2
InChIKeyRTQJSRRAWGAJOY-UHFFFAOYSA-N
MW353.77 g/mol
LogP5.44
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine

2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine (PubChem CID 141270411) has the molecular formula C18H15ClF3NO and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine
PubChem CID141270411
Molecular FormulaC18H15ClF3NO
Molecular Weight353.77 g/mol
Exact Mass353.08
IUPAC Name2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine
SMILESFC(F)(F)c1ccc2cc(CNCCc3cccc(Cl)c3)oc2c1
InChIInChI=1S/C18H15ClF3NO/c19-15-3-1-2-12(8-15)6-7-23-11-16-9-13-4-5-14(18(20,21)22)10-17(13)24-16/h1-5,8-10,23H,6-7,11H2
InChIKeyRTQJSRRAWGAJOY-UHFFFAOYSA-N
XLogP5.44
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.77
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N-methylpropane-1,3-diamine;hydrochloride
CID 44522287
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 44522288
(E)-N-(1-benzofuran-2-ylmethyl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine;hydrochloride
CID 137648467
N-[[5-(3-chloro-4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137661201
N-[[5-(2-chloro-4-phenylphenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine
CID 145984249
N-{[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl}-3-(morpholin-4-yl)propan-1-amine
CID 4724551
N'-{[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl}-N,N-dimethylethane-1,2-diamine
CID 4724592
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215241
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-pyrrolidin-1-ylethanamine
CID 137647757
5-chloro-3-ethyl-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 155526643
Benzofuran, 5-chloro-2-(diethylaminomethyl)-3-phenyl-
CID 54588
(5-Chloro-3-phenyl-1-benzofuran-2-yl)methanamine hydrochloride
CID 22763506

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine (CID 141270411) is 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine is FC(F)(F)c1ccc2cc(CNCCc3cccc(Cl)c3)oc2c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine?
The InChIKey is RTQJSRRAWGAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c19-15-3-1-2-12(8-15)6-7-23-11-16-9-13-4-5-14(18(20,21)22)10-17(13)24-16/h1-5,8-10,23H,6-7,11H2.
What are the key properties of 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine?
2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine has a molecular weight of 353.77 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]ethanamine is sourced from PubChem (CID 141270411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).