N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline

C11H9ClF3N — CID 116699368

IUPACN-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
SMILESC#CCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N/c1-2-3-4-16-10-6-8(11(13,14)15)5-9(12)7-10/h1,5-7,16H,3-4H2
InChIKeyXJWHAYVMUJWHMW-UHFFFAOYSA-N
MW247.65 g/mol
LogP3.79
Rot. Bonds3

About N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline

N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline (PubChem CID 116699368) has the molecular formula C11H9ClF3N and a molecular weight of 247.65 g/mol. Its IUPAC name is N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
PubChem CID116699368
Molecular FormulaC11H9ClF3N
Molecular Weight247.65 g/mol
Exact Mass247.04
IUPAC NameN-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline
SMILESC#CCCNc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N/c1-2-3-4-16-10-6-8(11(13,14)15)5-9(12)7-10/h1,5-7,16H,3-4H2
InChIKeyXJWHAYVMUJWHMW-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.65
LogP ≤ 53.79
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

4-[3-chloro-5-(trifluoromethyl)anilino]butanenitrile
CID 116699505
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
3-chloro-N-nonyl-5-(trifluoromethyl)aniline
CID 116699553
4-[3-chloro-5-(trifluoromethyl)anilino]butan-2-ol
CID 116699478
3-chloro-N-hept-6-enyl-5-(trifluoromethyl)aniline
CID 107007177
3-chloro-N-(2-pyridin-4-ylethyl)-5-(trifluoromethyl)aniline
CID 116699570
3-chloro-N-(3,3-diethoxypropyl)-5-(trifluoromethyl)aniline
CID 116699508
3-chloro-N-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)aniline
CID 116699138
3-chloro-N-methyl-5-(trifluoromethyl)aniline;ethane
CID 144857976
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547
4-[[3-chloro-5-(trifluoromethyl)anilino]methyl]benzonitrile
CID 116699139

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline (CID 116699368) is N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline is C#CCCNc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline?
The InChIKey is XJWHAYVMUJWHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N/c1-2-3-4-16-10-6-8(11(13,14)15)5-9(12)7-10/h1,5-7,16H,3-4H2.
What are the key properties of N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline?
N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline has a molecular weight of 247.65 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-3-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).