1-pent-4-ynoxy-4-(trifluoromethoxy)benzene

C12H11F3O2 — CID 115872232

IUPAC1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
SMILESC#CCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8H,3-4,9H2
InChIKeyMGCZIUXLGWETNF-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.38
Rot. Bonds5

About 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene

1-pent-4-ynoxy-4-(trifluoromethoxy)benzene (PubChem CID 115872232) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
PubChem CID115872232
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-pent-4-ynoxy-4-(trifluoromethoxy)benzene
SMILESC#CCCCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8H,3-4,9H2
InChIKeyMGCZIUXLGWETNF-UHFFFAOYSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.38
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'}

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Related Compounds

1-but-3-ynoxy-4-(trifluoromethoxy)benzene
CID 115777016
1-pent-4-ynoxy-4-(4-pent-4-ynoxyphenyl)benzene
CID 71601135
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
N-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
5-[4-(trifluoromethoxy)phenoxy]pentan-1-amine
CID 113497382
1-pent-4-ynoxy-4-propan-2-ylbenzene
CID 82363089
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791
4-oct-7-ynoxyphenol
CID 166068897
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
1-[4-(trifluoromethoxy)phenyl]pent-4-ynylhydrazine
CID 105307892
[4-[4-(4-pent-4-ynoxybenzoyl)oxyphenyl]phenyl] 4-pent-4-ynoxybenzoate
CID 102093369
2-pent-4-ynoxy-2-[3-[4-(trifluoromethoxy)phenyl]phenoxy]acetic acid
CID 143162106

Frequently Asked Questions

What is the IUPAC name of 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene (CID 115872232) is 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene is C#CCCCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene?
The InChIKey is MGCZIUXLGWETNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-3-4-9-16-10-5-7-11(8-6-10)17-12(13,14)15/h1,5-8H,3-4,9H2.
What are the key properties of 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene?
1-pent-4-ynoxy-4-(trifluoromethoxy)benzene has a molecular weight of 244.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-4-ynoxy-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 115872232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).