N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine

C11H13BrF3NO — CID 75529849

IUPACN-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine
SMILESFC(F)(F)OCCCNCc1ccccc1Br
InChIInChI=1S/C11H13BrF3NO/c12-10-5-2-1-4-9(10)8-16-6-3-7-17-11(13,14)15/h1-2,4-5,16H,3,6-8H2
InChIKeyKQILCBJREJRUFD-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.47
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine

N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine (PubChem CID 75529849) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine
PubChem CID75529849
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC NameN-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine
SMILESFC(F)(F)OCCCNCc1ccccc1Br
InChIInChI=1S/C11H13BrF3NO/c12-10-5-2-1-4-9(10)8-16-6-3-7-17-11(13,14)15/h1-2,4-5,16H,3,6-8H2
InChIKeyKQILCBJREJRUFD-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.47
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-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
N-[(2-bromophenyl)methyl]-2-propoxyethanamine
CID 106451772
4-[2-[(2-bromophenyl)methylamino]ethoxy]benzoic acid
CID 103244798
4-[(2-bromophenyl)methylamino]-2-methylbutan-2-ol
CID 79360093
1-N-[(2-bromophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200673
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
N-benzyl-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
CID 75529792
N-[(2-bromophenyl)methyl]-2-tert-butylsulfanylethanamine
CID 115614485
3-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28726645
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine (CID 75529849) is N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine is FC(F)(F)OCCCNCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine?
The InChIKey is KQILCBJREJRUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c12-10-5-2-1-4-9(10)8-16-6-3-7-17-11(13,14)15/h1-2,4-5,16H,3,6-8H2.
What are the key properties of N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine?
N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine has a molecular weight of 312.13 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-(trifluoromethoxy)propan-1-amine is sourced from PubChem (CID 75529849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).