1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H16ClF4NO — CID 103148263

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClF4NO/c1-19-10(5-6-20-8-13(16,17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10,19H,5-8H2,1H3
InChIKeyATLFYCJTOPMEFC-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.58
Rot. Bonds7

About 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148263) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148263
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H16ClF4NO/c1-19-10(5-6-20-8-13(16,17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10,19H,5-8H2,1H3
InChIKeyATLFYCJTOPMEFC-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.58
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-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148436
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276
1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
CID 102857502
1-(3-chloro-2-fluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 82805474
1-(2,3-dichlorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 107309192
1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(3-chloro-2-fluorophenyl)-3-ethoxy-N-methylpropan-2-amine
CID 82805467
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
CID 82789169
1-(2-chloro-3-fluorophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 115983977
2-[(2-chlorophenyl)methyl]-N-methyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 62514759
1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 102857611
1-(3-chloro-2-fluorophenyl)-N-methylpent-4-en-2-amine
CID 82805465

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148263) is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CNC(CCOCC(F)(F)F)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is ATLFYCJTOPMEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4NO/c1-19-10(5-6-20-8-13(16,17)18)7-9-3-2-4-11(14)12(9)15/h2-4,10,19H,5-8H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 313.72 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).