1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C18H16F4N4O3 — CID 140803661

IUPAC1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C18H16F4N4O3/c1-3-28-15-6-4-5-14(26-17(27)25(2)23-24-26)12(15)10-29-16-9-11(19)7-8-13(16)18(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeyNLLPURFIIRKPJG-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.10
Rot. Bonds6

About 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140803661) has the molecular formula C18H16F4N4O3 and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140803661
Molecular FormulaC18H16F4N4O3
Molecular Weight412.34 g/mol
Exact Mass412.12
IUPAC Name1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C18H16F4N4O3/c1-3-28-15-6-4-5-14(26-17(27)25(2)23-24-26)12(15)10-29-16-9-11(19)7-8-13(16)18(20,21)22/h4-9H,3,10H2,1-2H3
InChIKeyNLLPURFIIRKPJG-UHFFFAOYSA-N
XLogP3.10
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-propan-2-yloxyphenyl]-4-methyltetrazol-5-one
CID 140803629
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
1-[3-ethyl-2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 90262127
1-methyl-4-[3-prop-1-en-2-yl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 140803655
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195
1-[3-(difluoromethylsulfanyl)-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803988
1-[2-[[5-chloro-2-(trifluoromethyl)phenoxy]methyl]-3-ethynylphenyl]-4-methyltetrazol-5-one
CID 140803884
1-[2-[[4-hydroxy-2-(trifluoromethyl)phenoxy]methyl]-3-methylsulfanylphenyl]-4-methyltetrazol-5-one
CID 90262073
1-[2-[(4-hydroxy-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl]-4-methyltetrazol-5-one
CID 90262202
1-[2-[[2-(difluoromethyl)-4-hydroxyphenoxy]methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118486634

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 140803661) is 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCOc1cccc(-n2nnn(C)c2=O)c1COc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is NLLPURFIIRKPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O3/c1-3-28-15-6-4-5-14(26-17(27)25(2)23-24-26)12(15)10-29-16-9-11(19)7-8-13(16)18(20,21)22/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 412.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).