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

C11H9F3O — CID 21305207

IUPAC1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
SMILESCOCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-15-8-2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,8H2,1H3
InChIKeyPWXKVRPBFPSRMX-UHFFFAOYSA-N
MW214.19 g/mol
LogP2.70
Rot. Bonds1

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

1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene (PubChem CID 21305207) has the molecular formula C11H9F3O and a molecular weight of 214.19 g/mol. Its IUPAC name is 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
PubChem CID21305207
Molecular FormulaC11H9F3O
Molecular Weight214.19 g/mol
Exact Mass214.06
IUPAC Name1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
SMILESCOCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O/c1-15-8-2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,8H2,1H3
InChIKeyPWXKVRPBFPSRMX-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene (CID 21305207) is 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene is COCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene?
The InChIKey is PWXKVRPBFPSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O/c1-15-8-2-3-9-4-6-10(7-5-9)11(12,13)14/h4-7H,8H2,1H3.
What are the key properties of 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene?
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene has a molecular weight of 214.19 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 21305207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).