1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

C13H17Cl2F2NO — CID 103149314

IUPAC1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2F2NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(14)7-12(9)15/h2-3,7,11,13,18H,4-6,8H2,1H3
InChIKeySLHDETYJKVHWDP-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.80
Rot. Bonds8

About 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (PubChem CID 103149314) has the molecular formula C13H17Cl2F2NO and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
PubChem CID103149314
Molecular FormulaC13H17Cl2F2NO
Molecular Weight312.19 g/mol
Exact Mass311.07
IUPAC Name1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H17Cl2F2NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(14)7-12(9)15/h2-3,7,11,13,18H,4-6,8H2,1H3
InChIKeySLHDETYJKVHWDP-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.80
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

1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149153
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105190384
1-(2,4-dichlorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214931
1-(2,4-dichlorophenyl)-N,6-dimethylheptan-2-amine
CID 83161129
1-(5-chloro-2-fluorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-2-amine
CID 103048477
1-(2,5-dichlorophenyl)-4-ethoxy-N-methylbutan-2-amine
CID 105151407
1-(2,5-dichlorophenyl)-4-(2-methoxyethoxy)-N-methylbutan-2-amine
CID 102928141
1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149649
1-(2,4-dichlorophenyl)-N-methylhept-5-yn-2-amine
CID 104804732
1-(2-chloro-4-fluorophenyl)-4-methoxy-N-methylbutan-2-amine
CID 62604095
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (CID 103149314) is 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is CNC(CCOCC(F)F)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The InChIKey is SLHDETYJKVHWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F2NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(14)7-12(9)15/h2-3,7,11,13,18H,4-6,8H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine has a molecular weight of 312.19 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is sourced from PubChem (CID 103149314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).