1-but-3-ynoxy-4-(trifluoromethoxy)benzene

C11H9F3O2 — CID 115777016

IUPAC1-but-3-ynoxy-4-(trifluoromethoxy)benzene
SMILESC#CCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-2-3-8-15-9-4-6-10(7-5-9)16-11(12,13)14/h1,4-7H,3,8H2
InChIKeyMMDZJCHBEPJFBJ-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.99
Rot. Bonds4

About 1-but-3-ynoxy-4-(trifluoromethoxy)benzene

1-but-3-ynoxy-4-(trifluoromethoxy)benzene (PubChem CID 115777016) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 1-but-3-ynoxy-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-but-3-ynoxy-4-(trifluoromethoxy)benzene
PubChem CID115777016
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name1-but-3-ynoxy-4-(trifluoromethoxy)benzene
SMILESC#CCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-2-3-8-15-9-4-6-10(7-5-9)16-11(12,13)14/h1,4-7H,3,8H2
InChIKeyMMDZJCHBEPJFBJ-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-ynoxy-4-(trifluoromethoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
CID 115872232
4-but-3-ynoxyphenol
CID 43143414
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
1-[4-(trifluoromethoxy)phenyl]pent-4-ynylhydrazine
CID 105307892
1-but-3-ynoxy-4-propylbenzene
CID 63654834
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxy-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-but-3-ynoxy-4-(trifluoromethoxy)benzene (CID 115777016) is 1-but-3-ynoxy-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-but-3-ynoxy-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-but-3-ynoxy-4-(trifluoromethoxy)benzene is C#CCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-but-3-ynoxy-4-(trifluoromethoxy)benzene?
The InChIKey is MMDZJCHBEPJFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-2-3-8-15-9-4-6-10(7-5-9)16-11(12,13)14/h1,4-7H,3,8H2.
What are the key properties of 1-but-3-ynoxy-4-(trifluoromethoxy)benzene?
1-but-3-ynoxy-4-(trifluoromethoxy)benzene has a molecular weight of 230.19 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxy-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 115777016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).