1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene

C11H8F3N3 — CID 11601148

IUPAC1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-16-17-15/h3,5-6,8H,2,7H2
InChIKeyLVUPDRJYATVAFP-UHFFFAOYSA-N
MW239.20 g/mol
LogP3.76
Rot. Bonds2

About 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene

1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene (PubChem CID 11601148) has the molecular formula C11H8F3N3 and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene
PubChem CID11601148
Molecular FormulaC11H8F3N3
Molecular Weight239.20 g/mol
Exact Mass239.07
IUPAC Name1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3/c12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-16-17-15/h3,5-6,8H,2,7H2
InChIKeyLVUPDRJYATVAFP-UHFFFAOYSA-N
XLogP3.76
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
1-(2-azidoethyl)-3-(trifluoromethyl)benzene;hexa-1,3,5-triyne
CID 167681435
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
(1R)-2-azido-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 166669987
2-azido-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83092965
1-(3-azidoprop-1-ynyl)-3-chlorobenzene
CID 150387081
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-pentyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 78856359

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene (CID 11601148) is 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene is [N-]=[N+]=NCCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene?
The InChIKey is LVUPDRJYATVAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3/c12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-16-17-15/h3,5-6,8H,2,7H2.
What are the key properties of 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene?
1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene has a molecular weight of 239.20 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobut-1-ynyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 11601148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).