1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine

C12H15ClF3NO — CID 103148864

IUPAC1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClF3NO/c13-9-1-2-11(14)8(5-9)6-10(17)3-4-18-7-12(15)16/h1-2,5,10,12H,3-4,6-7,17H2
InChIKeyISUOHMCHIWRXDB-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.02
Rot. Bonds7

About 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine

1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103148864) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103148864
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClF3NO/c13-9-1-2-11(14)8(5-9)6-10(17)3-4-18-7-12(15)16/h1-2,5,10,12H,3-4,6-7,17H2
InChIKeyISUOHMCHIWRXDB-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.02
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

[4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)butan-2-yl]hydrazine
CID 103151792
1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
CID 114855448
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
4-(5-chloro-2-fluorophenyl)-3-fluorobutan-1-amine
CID 103052162
1-(5-chloro-2-fluorophenyl)-3-phenylpropan-2-amine
CID 114843607
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
1-(5-chloro-2-fluorophenyl)-4-cyclohexylbutan-2-amine
CID 103052907
1-(5-chloro-2-methoxyphenyl)-4-(2,2-difluoroethoxy)-N-ethylbutan-2-amine
CID 103149649
1-(4-bromophenyl)-3-(5-chloro-2-fluorophenyl)propan-2-amine
CID 103048411
2-(5-chloro-2-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]ethanamine
CID 103053140
[1-(3-chlorophenyl)-3-(2,2-difluoroethoxy)propyl]hydrazine
CID 103151942
1-(2,5-difluorophenyl)-5-methoxypentan-2-amine
CID 65092447

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103148864) is 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine is NC(CCOCC(F)F)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is ISUOHMCHIWRXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO/c13-9-1-2-11(14)8(5-9)6-10(17)3-4-18-7-12(15)16/h1-2,5,10,12H,3-4,6-7,17H2.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 281.70 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).