1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

C15H22ClF2NO2 — CID 103149649

IUPAC1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C15H22ClF2NO2/c1-3-19-13(6-7-21-10-15(17)18)9-11-8-12(16)4-5-14(11)20-2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3
InChIKeyHILSQUSDPBZHKR-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.54
Rot. Bonds10

About 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine

1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (PubChem CID 103149649) has the molecular formula C15H22ClF2NO2 and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
PubChem CID103149649
Molecular FormulaC15H22ClF2NO2
Molecular Weight321.80 g/mol
Exact Mass321.13
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
SMILESCCNC(CCOCC(F)F)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C15H22ClF2NO2/c1-3-19-13(6-7-21-10-15(17)18)9-11-8-12(16)4-5-14(11)20-2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3
InChIKeyHILSQUSDPBZHKR-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-ethylbutan-2-amine
CID 105137424
1-(3-bromo-4-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149747
1-(2,3-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 107309180
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081267
4-(2,2-difluoroethoxy)-1-(2-methoxyphenyl)-N-propylbutan-2-amine
CID 103150052
[4-(2,2-difluoroethoxy)-1-(2-methoxy-5-methylphenyl)butan-2-yl]hydrazine
CID 103151784
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-thiophen-2-ylpropan-2-amine
CID 62604361
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
4-(2,2-difluoroethoxy)-N-ethyl-1-(3-methoxyphenyl)butan-2-amine
CID 103149560
4-(2,2-difluoroethoxy)-1-(3,5-difluorophenyl)-N-ethylbutan-2-amine
CID 103149509
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62601354
2-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 63414164

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine (CID 103149649) is 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is CCNC(CCOCC(F)F)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
The InChIKey is HILSQUSDPBZHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClF2NO2/c1-3-19-13(6-7-21-10-15(17)18)9-11-8-12(16)4-5-14(11)20-2/h4-5,8,13,15,19H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine?
1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine has a molecular weight of 321.80 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine is sourced from PubChem (CID 103149649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).