6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol

C17H23ClFN3O2 — CID 141305889

IUPAC6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
SMILESCC(C)(C)C(O)(CCCOc1ccc(Cl)cc1F)Cn1cncn1
InChIInChI=1S/C17H23ClFN3O2/c1-16(2,3)17(23,10-22-12-20-11-21-22)7-4-8-24-15-6-5-13(18)9-14(15)19/h5-6,9,11-12,23H,4,7-8,10H2,1-3H3
InChIKeyBANIFNKWUJCARB-UHFFFAOYSA-N
MW355.84 g/mol
LogP3.71
Rot. Bonds7

About 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol

6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol (PubChem CID 141305889) has the molecular formula C17H23ClFN3O2 and a molecular weight of 355.84 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
PubChem CID141305889
Molecular FormulaC17H23ClFN3O2
Molecular Weight355.84 g/mol
Exact Mass355.15
IUPAC Name6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
SMILESCC(C)(C)C(O)(CCCOc1ccc(Cl)cc1F)Cn1cncn1
InChIInChI=1S/C17H23ClFN3O2/c1-16(2,3)17(23,10-22-12-20-11-21-22)7-4-8-24-15-6-5-13(18)9-14(15)19/h5-6,9,11-12,23H,4,7-8,10H2,1-3H3
InChIKeyBANIFNKWUJCARB-UHFFFAOYSA-N
XLogP3.71
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 53.71
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

7-(3-chlorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)heptan-3-ol
CID 66978422
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
4-chloro-1-(4,4-dimethylpentoxy)-2-fluorobenzene
CID 142457826
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
1-(4-chloro-2-methylphenyl)-4,4-difluoro-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 151096062
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(4-chloro-2-methylphenoxy)-4-methyl-2-(1,2,4-triazol-1-ylmethyl)pentan-2-ol
CID 14328591
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The IUPAC name of 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol (CID 141305889) is 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol.
What is the SMILES notation for 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The canonical SMILES for 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol is CC(C)(C)C(O)(CCCOc1ccc(Cl)cc1F)Cn1cncn1.
What is the InChIKey of 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
The InChIKey is BANIFNKWUJCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3O2/c1-16(2,3)17(23,10-22-12-20-11-21-22)7-4-8-24-15-6-5-13(18)9-14(15)19/h5-6,9,11-12,23H,4,7-8,10H2,1-3H3.
What are the key properties of 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol?
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol has a molecular weight of 355.84 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol is sourced from PubChem (CID 141305889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).