5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole

C18H14F2N4O2 — CID 144869420

IUPAC5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole
SMILESCc1ncn(-c2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1
InChIInChI=1S/C18H14F2N4O2/c1-11-21-10-24(22-11)17-15-9-13(5-8-16(15)26-23-17)12-3-6-14(7-4-12)25-18(2,19)20/h3-10H,1-2H3
InChIKeyYFAVLCFTEYUGFD-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.38
Rot. Bonds4

About 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole

5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole (PubChem CID 144869420) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole
PubChem CID144869420
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole
SMILESCc1ncn(-c2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1
InChIInChI=1S/C18H14F2N4O2/c1-11-21-10-24(22-11)17-15-9-13(5-8-16(15)26-23-17)12-3-6-14(7-4-12)25-18(2,19)20/h3-10H,1-2H3
InChIKeyYFAVLCFTEYUGFD-UHFFFAOYSA-N
XLogP4.38
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethoxy-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118183140
2-tert-butyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]morpholine-4-carboxylic acid
CID 118161856
3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118180309
1-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]cyclopropan-1-amine
CID 144869415
1-[(3S)-3-[2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]ethyl]morpholin-4-yl]ethanone
CID 126735367
3-(2-pyridin-2-ylethoxy)-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118164405
(Z)-1-hydrazinyl-3-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxy]prop-1-en-2-amine
CID 144869431
3-[(1-phenylimidazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161967
1-[(2S)-2-[[5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 118162009
[5-[4-(1-amino-1-fluoroethoxy)phenyl]-1,2-benzoxazol-3-yl] N'-methyl-N-[(Z)-prop-1-enyl]carbamimidate
CID 144869521
3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 118161894
3-[(2-cyclopropyl-2,3-dihydro-1,3,4-oxadiazol-5-yl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
CID 134255139

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole?
The IUPAC name of 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole (CID 144869420) is 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole.
What is the SMILES notation for 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole?
The canonical SMILES for 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole is Cc1ncn(-c2noc3ccc(-c4ccc(OC(C)(F)F)cc4)cc23)n1.
What is the InChIKey of 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole?
The InChIKey is YFAVLCFTEYUGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-11-21-10-24(22-11)17-15-9-13(5-8-16(15)26-23-17)12-3-6-14(7-4-12)25-18(2,19)20/h3-10H,1-2H3.
What are the key properties of 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole?
5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole has a molecular weight of 356.33 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-difluoroethoxy)phenyl]-3-(3-methyl-1,2,4-triazol-1-yl)-1,2-benzoxazole is sourced from PubChem (CID 144869420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).