N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine

C12H11BrF3NO — CID 107342366

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
SMILESC#CCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3NO/c1-2-3-6-17-8-9-4-5-11(10(13)7-9)18-12(14,15)16/h1,4-5,7,17H,3,6,8H2
InChIKeyRRLJDAHFTVTNNK-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.46
Rot. Bonds5

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine (PubChem CID 107342366) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
PubChem CID107342366
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
SMILESC#CCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H11BrF3NO/c1-2-3-6-17-8-9-4-5-11(10(13)7-9)18-12(14,15)16/h1,4-5,7,17H,3,6,8H2
InChIKeyRRLJDAHFTVTNNK-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380450
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine (CID 107342366) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine is C#CCCNCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine?
The InChIKey is RRLJDAHFTVTNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-2-3-6-17-8-9-4-5-11(10(13)7-9)18-12(14,15)16/h1,4-5,7,17H,3,6,8H2.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine has a molecular weight of 322.12 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine is sourced from PubChem (CID 107342366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).