1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine

C13H17ClF3NO — CID 103149153

IUPAC1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(15)7-12(9)14/h2-3,7,11,13,18H,4-6,8H2,1H3
InChIKeyALWZRPKVNILLDC-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.28
Rot. Bonds8

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

1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (PubChem CID 103149153) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
PubChem CID103149153
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
SMILESCNC(CCOCC(F)F)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClF3NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(15)7-12(9)14/h2-3,7,11,13,18H,4-6,8H2,1H3
InChIKeyALWZRPKVNILLDC-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine 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-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
1-(2-chloro-4-fluorophenyl)-4-methoxy-N-methylbutan-2-amine
CID 62604095
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
1-(2-chloro-4-fluorophenyl)-5-methoxy-N-methylhexan-2-amine
CID 105133236
N-[(2-chloro-4-fluorophenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081168
1-(2-chloro-4-fluorophenyl)-3-(4-ethylphenyl)-N-methylpropan-2-amine
CID 63419681
1-(2-chloro-4-fluorophenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 63033860
[4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)butan-2-yl]hydrazine
CID 103151792
1-(2-chloro-4-fluorophenyl)-N-methyl-4-(3-methylphenyl)butan-2-amine
CID 105133367
4-(2,2-difluoroethoxy)-1-(5-ethylthiophen-2-yl)-N-methylbutan-2-amine
CID 103149430
4-(2,2-difluoroethoxy)-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 103149423

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine (CID 103149153) is 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is CNC(CCOCC(F)F)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
The InChIKey is ALWZRPKVNILLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-18-11(4-5-19-8-13(16)17)6-9-2-3-10(15)7-12(9)14/h2-3,7,11,13,18H,4-6,8H2,1H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine?
1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine has a molecular weight of 295.73 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine is sourced from PubChem (CID 103149153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).