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

C13H16F5NO — CID 103148436

IUPAC1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F5NO/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
InChIKeyJRBFDVVTKCKONM-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.06
Rot. Bonds7

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

1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148436) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148436
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F5NO/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
InChIKeyJRBFDVVTKCKONM-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.06
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-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148263
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111
1-(2,3-difluorophenyl)-5-methoxy-N-methylhexan-2-amine
CID 105137730
4-(2,3-difluorophenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 113291249
1-(furan-2-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148345
1-(2,3-difluorophenyl)-N-methylhept-5-yn-2-amine
CID 105037105
4-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N-methylbutan-2-amine
CID 105180616
1-(2,3-difluorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711123
1-(2,3-difluorophenyl)-N-ethyl-4-methoxybutan-2-amine
CID 55095513
1-(2,3-difluorophenyl)-3-(2,5-difluorophenyl)-N-methylpropan-2-amine
CID 115809477
1-(2,3-difluorophenyl)-N,4-dimethylpent-4-en-2-amine
CID 105003817

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148436) is 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CNC(CCOCC(F)(F)F)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is JRBFDVVTKCKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/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-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 297.27 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).