1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C13H16ClF4NO — CID 103148276

IUPAC1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClF4NO/c1-19-11(4-5-20-8-13(16,17)18)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,19H,4-5,7-8H2,1H3
InChIKeySEFJEQPSWKCPHB-UHFFFAOYSA-N
MW313.72 g/mol
LogP3.58
Rot. Bonds7

About 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148276) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148276
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H16ClF4NO/c1-19-11(4-5-20-8-13(16,17)18)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,19H,4-5,7-8H2,1H3
InChIKeySEFJEQPSWKCPHB-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-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148263
1-(2,3-difluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148436
1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105190384
1-(2,5-dichlorophenyl)-4-(2-methoxyethoxy)-N-methylbutan-2-amine
CID 102928141
1-(2,4-dichlorophenyl)-N-methyl-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214931
1-(2,5-dichlorophenyl)-4-ethoxy-N-methylbutan-2-amine
CID 105151407
4-(2,2-difluoroethoxy)-1-(2,5-difluorophenyl)-N-methylbutan-2-amine
CID 103149150
1-(5-chloro-2-fluorophenyl)-3-(2,4-dichlorophenyl)-N-methylpropan-2-amine
CID 103048477
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
[1-(5-chloro-2-fluorophenyl)-4-methoxybutan-2-yl]hydrazine
CID 103053532
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111
1-(5-chloro-2-fluorophenyl)-N-methyl-4-pyridin-4-ylbutan-2-amine
CID 103053100

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148276) is 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CNC(CCOCC(F)(F)F)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is SEFJEQPSWKCPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4NO/c1-19-11(4-5-20-8-13(16,17)18)7-9-6-10(14)2-3-12(9)15/h2-3,6,11,19H,4-5,7-8H2,1H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-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-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).