2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline

C13H13BrF3N — CID 106214514

IUPAC2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
SMILESC#CCCCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H13BrF3N/c1-2-3-4-5-8-18-12-7-6-10(9-11(12)14)13(15,16)17/h1,6-7,9,18H,3-5,8H2
InChIKeyIZMAGLIPMPEVMS-UHFFFAOYSA-N
MW320.15 g/mol
LogP4.68
Rot. Bonds5

About 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline

2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline (PubChem CID 106214514) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
PubChem CID106214514
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline
SMILESC#CCCCCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H13BrF3N/c1-2-3-4-5-8-18-12-7-6-10(9-11(12)14)13(15,16)17/h1,6-7,9,18H,3-5,8H2
InChIKeyIZMAGLIPMPEVMS-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
N'-[2-bromo-4-(trifluoromethyl)phenyl]-2-methylpentane-1,5-diamine
CID 106155250
2-bromo-N-(4-imidazol-1-ylbutyl)-4-(trifluoromethyl)aniline
CID 115511634
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 115511431
2-bromo-N-[2-(2-chloroethoxy)ethyl]-4-(trifluoromethyl)aniline
CID 115512285
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646
2-bromo-N-[2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)aniline
CID 115511442
2-bromo-4-(trifluoromethyl)-N-(2,3,3-trimethylbutyl)aniline
CID 83144259

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline (CID 106214514) is 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline is C#CCCCCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline?
The InChIKey is IZMAGLIPMPEVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N/c1-2-3-4-5-8-18-12-7-6-10(9-11(12)14)13(15,16)17/h1,6-7,9,18H,3-5,8H2.
What are the key properties of 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline?
2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline has a molecular weight of 320.15 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-hex-5-ynyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106214514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).