1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine

C14H18BrF4N — CID 105024003

IUPAC1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)c1cccc(F)c1Br
InChIInChI=1S/C14H18BrF4N/c1-2-9-20-12(7-4-8-14(17,18)19)10-5-3-6-11(16)13(10)15/h3,5-6,12,20H,2,4,7-9H2,1H3
InChIKeyLCAVJJSFVRZGNT-UHFFFAOYSA-N
MW356.20 g/mol
LogP5.36
Rot. Bonds7

About 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine

1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine (PubChem CID 105024003) has the molecular formula C14H18BrF4N and a molecular weight of 356.20 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
PubChem CID105024003
Molecular FormulaC14H18BrF4N
Molecular Weight356.20 g/mol
Exact Mass355.06
IUPAC Name1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
SMILESCCCNC(CCCC(F)(F)F)c1cccc(F)c1Br
InChIInChI=1S/C14H18BrF4N/c1-2-9-20-12(7-4-8-14(17,18)19)10-5-3-6-11(16)13(10)15/h3,5-6,12,20H,2,4,7-9H2,1H3
InChIKeyLCAVJJSFVRZGNT-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.20
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5,5,5-trifluoro-1-(2-fluorophenyl)-N-propylpentan-1-amine
CID 115516684
1-(2,6-difluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517335
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoropentan-1-ol
CID 115828339
1-(2,5-dibromophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024009
1-(4-bromo-2-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105024035
1-(2-bromo-3,4-difluorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 107539337
1-(2-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
1-(2-bromo-3-fluorophenyl)-N-methylheptan-1-amine
CID 115833205
1-(2-chloro-3-fluorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849855
1-(2-bromo-3-fluorophenyl)undecylhydrazine
CID 105298339

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine (CID 105024003) is 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine is CCCNC(CCCC(F)(F)F)c1cccc(F)c1Br.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
The InChIKey is LCAVJJSFVRZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF4N/c1-2-9-20-12(7-4-8-14(17,18)19)10-5-3-6-11(16)13(10)15/h3,5-6,12,20H,2,4,7-9H2,1H3.
What are the key properties of 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine?
1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine has a molecular weight of 356.20 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine is sourced from PubChem (CID 105024003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).