1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one

C19H14F6N4O3 — CID 10790126

IUPAC1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(OC(F)(F)C(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C19H14F6N4O3/c1-10(18(9-31-18)14-7-2-11(20)8-15(14)21)28-17(30)29(27-26-28)12-3-5-13(6-4-12)32-19(24,25)16(22)23/h2-8,10,16H,9H2,1H3/t10-,18-/m1/s1
InChIKeyBTSJMZUYVVVJBU-MLCYQJTMSA-N
MW460.33 g/mol
LogP3.43
Rot. Bonds7

About 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one (PubChem CID 10790126) has the molecular formula C19H14F6N4O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one
PubChem CID10790126
Molecular FormulaC19H14F6N4O3
Molecular Weight460.33 g/mol
Exact Mass460.10
IUPAC Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one
SMILESC[C@@H](n1nnn(-c2ccc(OC(F)(F)C(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C19H14F6N4O3/c1-10(18(9-31-18)14-7-2-11(20)8-15(14)21)28-17(30)29(27-26-28)12-3-5-13(6-4-12)32-19(24,25)16(22)23/h2-8,10,16H,9H2,1H3/t10-,18-/m1/s1
InChIKeyBTSJMZUYVVVJBU-MLCYQJTMSA-N
XLogP3.43
TPSA74.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(4-fluorophenyl)tetrazol-5-one
CID 10737333
1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]piperazine-2,3-dione
CID 19065118
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 15285741
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one
CID 101073291
2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-(3-methylbutyl)-1,2,4-triazol-3-one
CID 18657633
7-chloro-2-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 101379682
[(1S)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl] trifluoromethanesulfonate
CID 10758948
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
1-(4-chlorophenyl)-5-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethoxy]-1,2,4-triazole
CID 19373645
(1S)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethanol
CID 10899632
1-(2-butoxyphenyl)-4-[2-[1-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]tetrazol-5-yl]ethyl]piperazine
CID 11237590
4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-tetrazol-5-one
CID 135513824

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one?
The IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one (CID 10790126) is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one.
What is the SMILES notation for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one?
The canonical SMILES for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one is C[C@@H](n1nnn(-c2ccc(OC(F)(F)C(F)F)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one?
The InChIKey is BTSJMZUYVVVJBU-MLCYQJTMSA-N. The full InChI is InChI=1S/C19H14F6N4O3/c1-10(18(9-31-18)14-7-2-11(20)8-15(14)21)28-17(30)29(27-26-28)12-3-5-13(6-4-12)32-19(24,25)16(22)23/h2-8,10,16H,9H2,1H3/t10-,18-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one?
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one has a molecular weight of 460.33 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]tetrazol-5-one is sourced from PubChem (CID 10790126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).