1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine

C13H17BrF3N — CID 114979431

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-7-18-12(4-2)10-8-9(13(15,16)17)5-6-11(10)14/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyPBSGQZZVNSCMLI-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.92
Rot. Bonds5

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine

1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine (PubChem CID 114979431) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
PubChem CID114979431
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
SMILESCCCNC(CC)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3N/c1-3-7-18-12(4-2)10-8-9(13(15,16)17)5-6-11(10)14/h5-6,8,12,18H,3-4,7H2,1-2H3
InChIKeyPBSGQZZVNSCMLI-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-[2-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]propan-1-amine
CID 104986363
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylhex-4-yn-1-amine
CID 105037197
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethyl-3-methylpentan-1-amine
CID 115846100
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 63416304
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylpent-3-yn-1-amine
CID 115819252
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112
1-(2-bromo-5-fluorophenyl)-N-propylbutan-1-amine
CID 114982462
1-[2-bromo-4-(trifluoromethyl)phenyl]-N-propylpropan-2-amine
CID 115512198
3-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylbutan-1-amine
CID 102753611

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine (CID 114979431) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine is CCCNC(CC)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
The InChIKey is PBSGQZZVNSCMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-3-7-18-12(4-2)10-8-9(13(15,16)17)5-6-11(10)14/h5-6,8,12,18H,3-4,7H2,1-2H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine has a molecular weight of 324.18 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine is sourced from PubChem (CID 114979431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).