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

C11H13BrF3N — CID 107332749

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-2-5-16-7-8-3-4-9(12)6-10(8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3
InChIKeyPNGSZYNHUWFTGH-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.97
Rot. Bonds4

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

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 107332749) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID107332749
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3N/c1-2-5-16-7-8-3-4-9(12)6-10(8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3
InChIKeyPNGSZYNHUWFTGH-UHFFFAOYSA-N
XLogP3.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 107332770
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
CID 104552800
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 170306134
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N-[[4-bromo-2-(4-fluorophenoxy)phenyl]methyl]propan-1-amine
CID 43283161
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 71967369
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 107332749) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is PNGSZYNHUWFTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-5-16-7-8-3-4-9(12)6-10(8)11(13,14)15/h3-4,6,16H,2,5,7H2,1H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 296.13 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107332749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).