6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol

C18H23F2N3O2 — CID 68559450

IUPAC6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESCC1(C(O)C(CCCCOc2ccc(F)cc2F)n2cncn2)CC1
InChIInChI=1S/C18H23F2N3O2/c1-18(7-8-18)17(24)15(23-12-21-11-22-23)4-2-3-9-25-16-6-5-13(19)10-14(16)20/h5-6,10-12,15,17,24H,2-4,7-9H2,1H3
InChIKeyAAESOBCBOPTRGB-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.51
Rot. Bonds9

About 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol

6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol (PubChem CID 68559450) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol
PubChem CID68559450
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol
SMILESCC1(C(O)C(CCCCOc2ccc(F)cc2F)n2cncn2)CC1
InChIInChI=1S/C18H23F2N3O2/c1-18(7-8-18)17(24)15(23-12-21-11-22-23)4-2-3-9-25-16-6-5-13(19)10-14(16)20/h5-6,10-12,15,17,24H,2-4,7-9H2,1H3
InChIKeyAAESOBCBOPTRGB-UHFFFAOYSA-N
XLogP3.51
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol with MolForge

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Related Compounds

7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 45137619
8-(2,3-dichlorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67304076
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
5-(2,4-difluorophenoxy)pentanenitrile
CID 60772052
4-(2,4-difluorophenoxy)butan-1-amine;hydrochloride
CID 86262593
7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 67230664
4-(2,4-difluorophenoxy)-2-(methylamino)butan-1-ol
CID 64803462
1-[6-(2,4-difluorophenoxy)hexyl]imidazole;hydrochloride
CID 19378837
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
4-(2,4-difluorophenoxy)-2-(ethylamino)butan-1-ol
CID 64804927
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
CID 89282398
CID 89282398

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The IUPAC name of 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol (CID 68559450) is 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The canonical SMILES for 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol is CC1(C(O)C(CCCCOc2ccc(F)cc2F)n2cncn2)CC1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
The InChIKey is AAESOBCBOPTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-18(7-8-18)17(24)15(23-12-21-11-22-23)4-2-3-9-25-16-6-5-13(19)10-14(16)20/h5-6,10-12,15,17,24H,2-4,7-9H2,1H3.
What are the key properties of 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol?
6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol has a molecular weight of 351.40 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol is sourced from PubChem (CID 68559450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).