N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine

C14H20BrF3N2 — CID 102769916

IUPACN-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN(C)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H20BrF3N2/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20(2)10-14(16,17)18/h4-5,7,19H,3,6,8-10H2,1-2H3
InChIKeyYVHJMNNDGWACPN-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.94
Rot. Bonds7

About N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine

N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine (PubChem CID 102769916) has the molecular formula C14H20BrF3N2 and a molecular weight of 353.23 g/mol. Its IUPAC name is N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine
PubChem CID102769916
Molecular FormulaC14H20BrF3N2
Molecular Weight353.23 g/mol
Exact Mass352.08
IUPAC NameN-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN(C)CC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H20BrF3N2/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20(2)10-14(16,17)18/h4-5,7,19H,3,6,8-10H2,1-2H3
InChIKeyYVHJMNNDGWACPN-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
CID 102769747
N-[[2-bromo-4-(ethylaminomethyl)phenyl]methyl]-N-ethyl-2,2,2-trifluoroethanamine
CID 102770001
N-[[2-fluoro-5-(propylaminomethyl)phenyl]methyl]-N,2,2-trimethylpropan-1-amine
CID 107454799
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[3-bromo-4-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]ethanamine
CID 102770892
N-[[4-fluoro-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107454402
N-[[3-bromo-4-(2-cyclopropylethoxymethyl)phenyl]methyl]propan-1-amine
CID 106205920
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
N-[[3-bromo-4-(hexoxymethyl)phenyl]methyl]propan-1-amine
CID 102772531
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102771946
N-ethyl-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 55059635

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine (CID 102769916) is N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN(C)CC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine?
The InChIKey is YVHJMNNDGWACPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF3N2/c1-3-6-19-8-11-4-5-12(13(15)7-11)9-20(2)10-14(16,17)18/h4-5,7,19H,3,6,8-10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine?
N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine has a molecular weight of 353.23 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 102769916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).