N-pent-4-ynyl-4-(trifluoromethoxy)aniline

C12H12F3NO — CID 113343827

IUPACN-pent-4-ynyl-4-(trifluoromethoxy)aniline
SMILESC#CCCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8,16H,3-4,9H2
InChIKeyJNEAXDZEJUPNIH-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.41
Rot. Bonds5

About N-pent-4-ynyl-4-(trifluoromethoxy)aniline

N-pent-4-ynyl-4-(trifluoromethoxy)aniline (PubChem CID 113343827) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is N-pent-4-ynyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-pent-4-ynyl-4-(trifluoromethoxy)aniline
PubChem CID113343827
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC NameN-pent-4-ynyl-4-(trifluoromethoxy)aniline
SMILESC#CCCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8,16H,3-4,9H2
InChIKeyJNEAXDZEJUPNIH-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675
1-but-3-ynoxy-4-(trifluoromethoxy)benzene
CID 115777016
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
4-fluoro-N-pent-4-ynyl-3-(trifluoromethyl)aniline
CID 113343829
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-pent-4-ynyl-4-(trifluoromethoxy)aniline (CID 113343827) is N-pent-4-ynyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-pent-4-ynyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-pent-4-ynyl-4-(trifluoromethoxy)aniline is C#CCCCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-pent-4-ynyl-4-(trifluoromethoxy)aniline?
The InChIKey is JNEAXDZEJUPNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8,16H,3-4,9H2.
What are the key properties of N-pent-4-ynyl-4-(trifluoromethoxy)aniline?
N-pent-4-ynyl-4-(trifluoromethoxy)aniline has a molecular weight of 243.23 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 113343827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).