11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol

C18H23F3O — CID 170548876

IUPAC11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
SMILESCCCCC(O)CCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O/c1-2-3-9-17(22)10-7-5-4-6-8-15-11-13-16(14-12-15)18(19,20)21/h11-14,17,22H,2-5,7,9-10H2,1H3
InChIKeyPCTJOMPGSXECGG-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.17
Rot. Bonds7

About 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol

11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol (PubChem CID 170548876) has the molecular formula C18H23F3O and a molecular weight of 312.37 g/mol. Its IUPAC name is 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol.

Molecular Properties

Compound Name11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
PubChem CID170548876
Molecular FormulaC18H23F3O
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Name11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol
SMILESCCCCC(O)CCCCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3O/c1-2-3-9-17(22)10-7-5-4-6-8-15-11-13-16(14-12-15)18(19,20)21/h11-14,17,22H,2-5,7,9-10H2,1H3
InChIKeyPCTJOMPGSXECGG-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol?
The IUPAC name of 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol (CID 170548876) is 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol.
What is the SMILES notation for 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol?
The canonical SMILES for 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol is CCCCC(O)CCCCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol?
The InChIKey is PCTJOMPGSXECGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O/c1-2-3-9-17(22)10-7-5-4-6-8-15-11-13-16(14-12-15)18(19,20)21/h11-14,17,22H,2-5,7,9-10H2,1H3.
What are the key properties of 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol?
11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol has a molecular weight of 312.37 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(trifluoromethyl)phenyl]undec-10-yn-5-ol is sourced from PubChem (CID 170548876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).