1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine

C13H16BrF4N — CID 104992612

IUPAC1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrF4N/c1-2-7-19-12(5-6-13(16,17)18)10-4-3-9(15)8-11(10)14/h3-4,8,12,19H,2,5-7H2,1H3
InChIKeyDUVROOKIHOGAKJ-UHFFFAOYSA-N
MW342.17 g/mol
LogP4.97
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 104992612) has the molecular formula C13H16BrF4N and a molecular weight of 342.17 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID104992612
Molecular FormulaC13H16BrF4N
Molecular Weight342.17 g/mol
Exact Mass341.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1ccc(F)cc1Br
InChIInChI=1S/C13H16BrF4N/c1-2-7-19-12(5-6-13(16,17)18)10-4-3-9(15)8-11(10)14/h3-4,8,12,19H,2,5-7H2,1H3
InChIKeyDUVROOKIHOGAKJ-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-propylpent-4-yn-1-amine
CID 115859080
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
1-(4-bromo-3-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992611
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 105399185
N-[1-(2-bromo-4-fluorophenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863366
N-[1-(2-bromo-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528107
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115840822
1-(2,5-dibromophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024009
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
1-(4-bromo-2-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024035
N-[1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-pyridinyl)ethyl]propan-1-amine
CID 105036047
N-[(2-bromo-4-fluorophenyl)-(2,5-difluorophenyl)methyl]propan-1-amine
CID 43495714

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 104992612) is 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is DUVROOKIHOGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF4N/c1-2-7-19-12(5-6-13(16,17)18)10-4-3-9(15)8-11(10)14/h3-4,8,12,19H,2,5-7H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 342.17 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 104992612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).