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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Related Compounds

1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 19386370
tri(propan-2-yl)-[1-[4-(trifluoromethyl)phenyl]hept-1-yn-3-yl]silane
CID 166443262
ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
1-[12-(2-propan-2-yloxyethylsulfanyl)dodec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170689262
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
CID 170854926
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-phenyldec-1-yn-4-ol
CID 15174596
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768

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).