(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol

C18H17F4N3O3 — CID 78357817

IUPAC(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
SMILESCC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1
InChIInChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyZBRAJOQFSNYJMF-GOSISDBHSA-N
MW399.34 g/mol
LogP4.05
Rot. Bonds7

About (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol

(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol (PubChem CID 78357817) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
PubChem CID78357817
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
SMILESCC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1
InChIInChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1
InChIKeyZBRAJOQFSNYJMF-GOSISDBHSA-N
XLogP4.05
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Seviteronel
CID 78357816
1-(6,7-dimethoxynaphthalen-2-yl)-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
CID 56968076
VT-464 racemate
CID 69093450
2-methyl-1-(2H-triazol-4-yl)-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propan-1-ol
CID 69281312
1-[6-(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
CID 69281314
1-[6,7-bis(2,2,2-trifluoroethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol
CID 90656806
1-(6,7-dimethoxynaphthalen-2-yl)-2-methyl-1-(1H-pyrazol-5-yl)propan-1-ol
CID 90656803
(1S)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-1-ium-4-yl)propan-1-ol
CID 124220667
(E)-2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol
CID 67845699
2-(2,4-difluorophenyl)-3-methyl-1-(2H-triazol-4-yl)-4-[4-(trifluoromethoxy)phenyl]but-3-en-2-ol
CID 67845701
4-[1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methylpropyl]-2H-triazole
CID 69092459
1-[6,7-Bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-[1-(2-trimethylsilylethoxymethyl)triazol-4-yl]propan-1-ol
CID 71286373

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The IUPAC name of (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol (CID 78357817) is (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol.
What is the SMILES notation for (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The canonical SMILES for (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol is CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1.
What is the InChIKey of (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
The InChIKey is ZBRAJOQFSNYJMF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c1-9(2)18(26,15-8-23-25-24-15)12-4-3-10-6-13(27-16(19)20)14(28-17(21)22)7-11(10)5-12/h3-9,16-17,26H,1-2H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol?
(1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol has a molecular weight of 399.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[6,7-bis(difluoromethoxy)naphthalen-2-yl]-2-methyl-1-(2H-triazol-4-yl)propan-1-ol is sourced from PubChem (CID 78357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).