1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C19H17F3N4O2 — CID 140803930

IUPAC1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(F)cc1OCc1c(C2CC2(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H17F3N4O2/c1-11-6-7-12(20)8-17(11)28-10-14-13(15-9-19(15,21)22)4-3-5-16(14)26-18(27)25(2)23-24-26/h3-8,15H,9-10H2,1-2H3
InChIKeyPJKGYNPKHCKTON-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140803930) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140803930
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCc1ccc(F)cc1OCc1c(C2CC2(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C19H17F3N4O2/c1-11-6-7-12(20)8-17(11)28-10-14-13(15-9-19(15,21)22)4-3-5-16(14)26-18(27)25(2)23-24-26/h3-8,15H,9-10H2,1-2H3
InChIKeyPJKGYNPKHCKTON-UHFFFAOYSA-N
XLogP3.12
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140804002
1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140803799
1-[2-[(2,5-dimethylphenoxy)methyl]-3-fluorophenyl]-4-methyltetrazol-5-one
CID 140721163
1-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244060
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804089
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-(difluoromethylsulfanyl)-2-[(2,5-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803347
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[2-[(5-chloro-2-methylphenoxy)methyl]-3-ethylsulfanylphenyl]-4-methyltetrazol-5-one
CID 140803681

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140803930) is 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cc1ccc(F)cc1OCc1c(C2CC2(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is PJKGYNPKHCKTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-11-6-7-12(20)8-17(11)28-10-14-13(15-9-19(15,21)22)4-3-5-16(14)26-18(27)25(2)23-24-26/h3-8,15H,9-10H2,1-2H3.
What are the key properties of 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 390.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).