9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol

C19H28FN3O — CID 70905112

IUPAC9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
SMILESCC(C)(C)C(O)C(CCCCCc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H28FN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)8-6-4-5-7-15-9-11-16(20)12-10-15/h9-14,17-18,24H,4-8H2,1-3H3
InChIKeyCPMOVUXCJIFTHQ-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.17
Rot. Bonds8

About 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol

9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol (PubChem CID 70905112) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol.

Molecular Properties

Compound Name9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
PubChem CID70905112
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
SMILESCC(C)(C)C(O)C(CCCCCc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C19H28FN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)8-6-4-5-7-15-9-11-16(20)12-10-15/h9-14,17-18,24H,4-8H2,1-3H3
InChIKeyCPMOVUXCJIFTHQ-UHFFFAOYSA-N
XLogP4.17
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The IUPAC name of 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol (CID 70905112) is 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol.
What is the SMILES notation for 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The canonical SMILES for 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol is CC(C)(C)C(O)C(CCCCCc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
The InChIKey is CPMOVUXCJIFTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-19(2,3)18(24)17(23-14-21-13-22-23)8-6-4-5-7-15-9-11-16(20)12-10-15/h9-14,17-18,24H,4-8H2,1-3H3.
What are the key properties of 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol?
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol has a molecular weight of 333.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol is sourced from PubChem (CID 70905112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).