N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine

C11H14BrF3N2 — CID 113410128

IUPACN'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
SMILESNCCCNCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-10-3-2-8(7-17-5-1-4-16)6-9(10)11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyVHPBEPKBFOAXJQ-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.91
Rot. Bonds5

About N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine

N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine (PubChem CID 113410128) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.15 g/mol. Its IUPAC name is N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
PubChem CID113410128
Molecular FormulaC11H14BrF3N2
Molecular Weight311.15 g/mol
Exact Mass310.03
IUPAC NameN'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
SMILESNCCCNCc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-10-3-2-8(7-17-5-1-4-16)6-9(10)11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyVHPBEPKBFOAXJQ-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]-2,2-difluoroethanamine
CID 115407132
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465
N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
N-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]-2-methylaniline
CID 173173608
1-(4-bromo-3-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 78982782
N-[(4-bromo-3-fluorophenyl)methyl]hexan-1-amine
CID 81436257

Frequently Asked Questions

What is the IUPAC name of N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine (CID 113410128) is N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine is NCCCNCc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
The InChIKey is VHPBEPKBFOAXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c12-10-3-2-8(7-17-5-1-4-16)6-9(10)11(13,14)15/h2-3,6,17H,1,4-5,7,16H2.
What are the key properties of N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine?
N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine has a molecular weight of 311.15 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-bromo-3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 113410128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).