7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

C17H23F2N3O2 — CID 45137619

IUPAC7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCOc1ccc(F)cc1F)n1cncn1
InChIInChI=1S/C17H23F2N3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)5-4-8-24-15-7-6-12(18)9-13(15)19/h6-7,9-11,14,16,23H,4-5,8H2,1-3H3
InChIKeyKTUPFVZZSFYDAS-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.36
Rot. Bonds7

About 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol

7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (PubChem CID 45137619) has the molecular formula C17H23F2N3O2 and a molecular weight of 339.39 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
PubChem CID45137619
Molecular FormulaC17H23F2N3O2
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
SMILESCC(C)(C)C(O)C(CCCOc1ccc(F)cc1F)n1cncn1
InChIInChI=1S/C17H23F2N3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)5-4-8-24-15-7-6-12(18)9-13(15)19/h6-7,9-11,14,16,23H,4-5,8H2,1-3H3
InChIKeyKTUPFVZZSFYDAS-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,4-difluorophenoxy)-1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)hexan-1-ol
CID 68559450
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67212815
7-(2,4-difluorophenyl)-2,2,6-trimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 67230664
7-[1-(2-chlorophenyl)ethoxy]-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol
CID 67230047
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 6436297
8-(2,3-dichlorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67304076
4-(2,4-difluorophenoxy)-2-methylbutan-2-ol
CID 79360243
6-(2,4-difluorophenoxy)hexan-3-amine
CID 106800648
(E,3R,4R)-8-(2,3-dichlorophenoxy)-2,2,6,7-tetramethyl-4-(1,2,4-triazol-1-yl)oct-6-en-3-ol
CID 46179311
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889

Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The IUPAC name of 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol (CID 45137619) is 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The canonical SMILES for 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is CC(C)(C)C(O)C(CCCOc1ccc(F)cc1F)n1cncn1.
What is the InChIKey of 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
The InChIKey is KTUPFVZZSFYDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2/c1-17(2,3)16(23)14(22-11-20-10-21-22)5-4-8-24-15-7-6-12(18)9-13(15)19/h6-7,9-11,14,16,23H,4-5,8H2,1-3H3.
What are the key properties of 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol?
7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol has a molecular weight of 339.39 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)heptan-3-ol is sourced from PubChem (CID 45137619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).