1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine

C12H17ClFNO — CID 43590710

IUPAC1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
SMILESCCOCCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-16-7-6-15-9(2)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyRQSNRTOVFDATLU-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.17
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine

1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine (PubChem CID 43590710) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
PubChem CID43590710
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
SMILESCCOCCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-16-7-6-15-9(2)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyRQSNRTOVFDATLU-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.17
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

(1R)-1-(4-chlorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 81353277
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354
1-(3-chloro-4-fluorophenyl)-2-ethoxy-N-ethylethanamine
CID 79575550
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
1-(4-chloro-3-fluorophenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 82994637
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,3-dimethoxypropan-1-amine
CID 113368479

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine (CID 43590710) is 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine is CCOCCNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine?
The InChIKey is RQSNRTOVFDATLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-16-7-6-15-9(2)10-4-5-12(14)11(13)8-10/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine?
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine has a molecular weight of 245.72 g/mol, XLogP of 3.17, 6 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-(2-ethoxyethyl)ethanamine is sourced from PubChem (CID 43590710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).