1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine

C12H16ClF2NO — CID 112615794

IUPAC1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1OCC(F)F
InChIInChI=1S/C12H16ClF2NO/c1-2-9(16)6-8-4-3-5-10(13)12(8)17-7-11(14)15/h3-5,9,11H,2,6-7,16H2,1H3
InChIKeyPWXPEOFXSGAIFW-UHFFFAOYSA-N
MW263.71 g/mol
LogP3.26
Rot. Bonds6

About 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine

1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine (PubChem CID 112615794) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
PubChem CID112615794
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Cl)c1OCC(F)F
InChIInChI=1S/C12H16ClF2NO/c1-2-9(16)6-8-4-3-5-10(13)12(8)17-7-11(14)15/h3-5,9,11H,2,6-7,16H2,1H3
InChIKeyPWXPEOFXSGAIFW-UHFFFAOYSA-N
XLogP3.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-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

2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
1-[2-chloro-6-(2,2-difluoroethoxy)phenyl]butan-2-amine
CID 114321969
1-[3-chloro-2-(2-methylidenebutoxy)phenyl]butan-2-amine
CID 112615747
4-[[2-(2-aminobutyl)-6-chlorophenoxy]methyl]phenol
CID 115958442
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
1-[3-chloro-2-[(4-iodophenyl)methoxy]phenyl]butan-2-amine
CID 115958466
1-[3-chloro-2-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036299
1-[3-chloro-2-[(3-methyl-2-pyridinyl)methoxy]phenyl]butan-2-amine
CID 115982371
1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
2-[2-(2-aminobutyl)-6-chlorophenoxy]propanamide
CID 112615776
1-[3-chloro-2-[(5-methyl-3-pyridinyl)methoxy]phenyl]butan-2-amine
CID 102878225
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine (CID 112615794) is 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(Cl)c1OCC(F)F.
What is the InChIKey of 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine?
The InChIKey is PWXPEOFXSGAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF2NO/c1-2-9(16)6-8-4-3-5-10(13)12(8)17-7-11(14)15/h3-5,9,11H,2,6-7,16H2,1H3.
What are the key properties of 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine?
1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine has a molecular weight of 263.71 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2,2-difluoroethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 112615794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).