1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

C17H14F3N3O2 — CID 70351077

IUPAC1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(Oc2ccc(F)cc2)cc1)C(F)F
InChIInChI=1S/C17H14F3N3O2/c18-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17(24,16(19)20)9-23-11-21-10-22-23/h1-8,10-11,16,24H,9H2
InChIKeyRRYBPRNDUOYCST-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.36
Rot. Bonds6

About 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol

1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 70351077) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID70351077
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(Oc2ccc(F)cc2)cc1)C(F)F
InChIInChI=1S/C17H14F3N3O2/c18-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17(24,16(19)20)9-23-11-21-10-22-23/h1-8,10-11,16,24H,9H2
InChIKeyRRYBPRNDUOYCST-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239812
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
1,2-bis(4-methoxyphenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13391690
(3S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-3-fluoro-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 90240920
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
1-fluoro-1,2-diphenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 150440123
1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]butane-2,3-diol
CID 15197548
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R)-2-[5-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 175699653
(2R)-2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90239894
2-(4-fluorophenyl)-5,5-dimethyl-1-(1,2,4-triazol-1-yl)hexane-2,4-diol
CID 19886505

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 70351077) is 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(c1ccc(Oc2ccc(F)cc2)cc1)C(F)F.
What is the InChIKey of 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is RRYBPRNDUOYCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c18-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17(24,16(19)20)9-23-11-21-10-22-23/h1-8,10-11,16,24H,9H2.
What are the key properties of 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 349.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-(4-fluorophenoxy)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 70351077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).