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

C13H17BrF3N — CID 115512198

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-6-18-9(2)7-10-4-5-11(8-12(10)14)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyWRXXMNZIYIFCMX-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.40
Rot. Bonds5

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

1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine (PubChem CID 115512198) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine
PubChem CID115512198
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine
SMILESCCCNC(C)Cc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-6-18-9(2)7-10-4-5-11(8-12(10)14)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3
InChIKeyWRXXMNZIYIFCMX-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-propylpropan-2-amine
CID 62601740
2-bromo-1-(2-bromo-4-methylpentyl)-4-(trifluoromethyl)benzene
CID 115512253
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 159745589
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
2-bromo-1-(methoxymethyl)-4-(trifluoromethyl)benzene
CID 91883137
1-(2-bromo-4-fluorophenyl)-N-propylbutan-2-amine
CID 62601157
2-[2-bromo-4-(trifluoromethyl)phenyl]-1-cyclopropylethanamine
CID 115512206
N-[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]propan-1-amine
CID 104986363
1-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpropan-2-amine
CID 117112045
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
CID 105037197
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine (CID 115512198) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine is CCCNC(C)Cc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine?
The InChIKey is WRXXMNZIYIFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-3-6-18-9(2)7-10-4-5-11(8-12(10)14)13(15,16)17/h4-5,8-9,18H,3,6-7H2,1-2H3.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine?
1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine has a molecular weight of 324.18 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine is sourced from PubChem (CID 115512198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).