1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine

C16H23BrF3N — CID 107893458

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C(F)(F)F)C(C)CCC
InChIInChI=1S/C16H23BrF3N/c1-4-6-11(3)15(21-9-5-2)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11,15,21H,4-6,9H2,1-3H3
InChIKeyNHMAWTDNOFINLE-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.94
Rot. Bonds7

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine

1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine (PubChem CID 107893458) has the molecular formula C16H23BrF3N and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
PubChem CID107893458
Molecular FormulaC16H23BrF3N
Molecular Weight366.27 g/mol
Exact Mass365.10
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C(F)(F)F)C(C)CCC
InChIInChI=1S/C16H23BrF3N/c1-4-6-11(3)15(21-9-5-2)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11,15,21H,4-6,9H2,1-3H3
InChIKeyNHMAWTDNOFINLE-UHFFFAOYSA-N
XLogP5.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 114013519
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-2-en-1-amine
CID 79190420
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine
CID 107291848
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methyl-N-propylbut-3-en-1-amine
CID 79177611
1-(2-bromo-3,4-difluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 107897004
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylidene-N-propylpentan-1-amine
CID 66037329
1-(2-bromo-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 54920126
1-(5-bromo-2-methylphenyl)-2-methyl-N-propylbutan-1-amine
CID 105017274
1-[4-bromo-2-(trifluoromethyl)phenyl]hexan-1-amine
CID 55187013
1-(4-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 114906702
1-(2-chloro-4-fluorophenyl)-2-methyl-N-propylpentan-1-amine
CID 114013602

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine (CID 107893458) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine is CCCNC(c1ccc(Br)cc1C(F)(F)F)C(C)CCC.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine?
The InChIKey is NHMAWTDNOFINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N/c1-4-6-11(3)15(21-9-5-2)13-8-7-12(17)10-14(13)16(18,19)20/h7-8,10-11,15,21H,4-6,9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine?
1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine has a molecular weight of 366.27 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-2-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 107893458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).