1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol

C17H15ClF7N3O2 — CID 162383841

IUPAC1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol
SMILESOC(Cn1cncn1)(c1ccc(OCC(F)(F)C(F)F)cc1Cl)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H15ClF7N3O2/c18-12-5-10(30-7-16(21,22)13(19)20)1-2-11(12)15(29,6-28-9-26-8-27-28)14(3-4-14)17(23,24)25/h1-2,5,8-9,13,29H,3-4,6-7H2
InChIKeyFZUYSPUAWXSDHA-UHFFFAOYSA-N
MW461.77 g/mol
LogP4.44
Rot. Bonds8

About 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol

1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol (PubChem CID 162383841) has the molecular formula C17H15ClF7N3O2 and a molecular weight of 461.77 g/mol. Its IUPAC name is 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol
PubChem CID162383841
Molecular FormulaC17H15ClF7N3O2
Molecular Weight461.77 g/mol
Exact Mass461.07
IUPAC Name1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol
SMILESOC(Cn1cncn1)(c1ccc(OCC(F)(F)C(F)F)cc1Cl)C1(C(F)(F)F)CC1
InChIInChI=1S/C17H15ClF7N3O2/c18-12-5-10(30-7-16(21,22)13(19)20)1-2-11(12)15(29,6-28-9-26-8-27-28)14(3-4-14)17(23,24)25/h1-2,5,8-9,13,29H,3-4,6-7H2
InChIKeyFZUYSPUAWXSDHA-UHFFFAOYSA-N
XLogP4.44
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.77
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-4-(trifluoromethoxy)phenyl]-1-[1-(fluoromethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 162383831
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 3003628
(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
1-[(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 54325617
3-chloro-4-[1-cyclopropyl-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]phenol;1-[2-chloro-4-(difluoromethoxy)phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 160590223
1-[1-(3-chloro-1,2,4-triazol-1-yl)cyclopropyl]-1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 14697236
2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759266
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one
CID 3003621
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one
CID 10650171
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 151101839
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-propan-2-yloxy-2-(1,2,4-triazol-1-yl)ethanol
CID 141295495

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol?
The IUPAC name of 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol (CID 162383841) is 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol.
What is the SMILES notation for 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol?
The canonical SMILES for 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol is OC(Cn1cncn1)(c1ccc(OCC(F)(F)C(F)F)cc1Cl)C1(C(F)(F)F)CC1.
What is the InChIKey of 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol?
The InChIKey is FZUYSPUAWXSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF7N3O2/c18-12-5-10(30-7-16(21,22)13(19)20)1-2-11(12)15(29,6-28-9-26-8-27-28)14(3-4-14)17(23,24)25/h1-2,5,8-9,13,29H,3-4,6-7H2.
What are the key properties of 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol?
1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol has a molecular weight of 461.77 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-(1,2,4-triazol-1-yl)-1-[1-(trifluoromethyl)cyclopropyl]ethanol is sourced from PubChem (CID 162383841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).