1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine

C13H15BrClF4N — CID 105399185

IUPAC1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H15BrClF4N/c1-2-5-20-12(3-4-13(17,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12,20H,2-5H2,1H3
InChIKeyYXBBSUIIHGUKOM-UHFFFAOYSA-N
MW376.62 g/mol
LogP5.62
Rot. Bonds6

About 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine

1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine (PubChem CID 105399185) has the molecular formula C13H15BrClF4N and a molecular weight of 376.62 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
PubChem CID105399185
Molecular FormulaC13H15BrClF4N
Molecular Weight376.62 g/mol
Exact Mass375.00
IUPAC Name1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
SMILESCCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H15BrClF4N/c1-2-5-20-12(3-4-13(17,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12,20H,2-5H2,1H3
InChIKeyYXBBSUIIHGUKOM-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-chloro-2-fluorophenyl)-N-propylheptan-1-amine
CID 105399125
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylbutan-1-amine
CID 105398979
1-(4-bromo-5-chloro-2-fluorophenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 105399126
1-(2-bromo-4-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992612
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 105399130
1-(4-bromo-5-chloro-2-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 105399147
1-(4-bromo-5-chloro-2-fluorophenyl)-N-ethylheptan-1-amine
CID 105398949
1-(4-bromo-3-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 104992611
1-(4-chloro-2,5-difluorophenyl)-N-propylpentan-1-amine
CID 115833076
1-(4-chloro-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 63418611
1-(4-chlorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 64566182
1-(2-chloro-4,5-difluorophenyl)-N-propylbutan-1-amine
CID 107476598

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine (CID 105399185) is 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine is CCCNC(CCC(F)(F)F)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
The InChIKey is YXBBSUIIHGUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF4N/c1-2-5-20-12(3-4-13(17,18)19)8-6-10(15)9(14)7-11(8)16/h6-7,12,20H,2-5H2,1H3.
What are the key properties of 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine?
1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine has a molecular weight of 376.62 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chloro-2-fluorophenyl)-4,4,4-trifluoro-N-propylbutan-1-amine is sourced from PubChem (CID 105399185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).