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

C18H15ClF2N4O2 — CID 140804002

IUPAC1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2Cl)c1=O
InChIInChI=1S/C18H15ClF2N4O2/c1-24-17(26)25(23-22-24)15-7-4-5-11(13-9-18(13,20)21)12(15)10-27-16-8-3-2-6-14(16)19/h2-8,13H,9-10H2,1H3
InChIKeyDWDHROIHHUHOPG-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.32
Rot. Bonds5

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

1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 140804002) has the molecular formula C18H15ClF2N4O2 and a molecular weight of 392.79 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
PubChem CID140804002
Molecular FormulaC18H15ClF2N4O2
Molecular Weight392.79 g/mol
Exact Mass392.09
IUPAC Name1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2Cl)c1=O
InChIInChI=1S/C18H15ClF2N4O2/c1-24-17(26)25(23-22-24)15-7-4-5-11(13-9-18(13,20)21)12(15)10-27-16-8-3-2-6-14(16)19/h2-8,13H,9-10H2,1H3
InChIKeyDWDHROIHHUHOPG-UHFFFAOYSA-N
XLogP3.32
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140803799
1-[3-(2,2-difluorocyclopropyl)-2-[(5-fluoro-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803930
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803551
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[3-chloro-2-(pyrimidin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707129
1-[2-[(2-chloro-5-fluorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803777
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603
1-[2-[(2-chloro-5-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140804095
1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290432
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one (CID 140804002) is 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3(F)F)c2COc2ccccc2Cl)c1=O.
What is the InChIKey of 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is DWDHROIHHUHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O2/c1-24-17(26)25(23-22-24)15-7-4-5-11(13-9-18(13,20)21)12(15)10-27-16-8-3-2-6-14(16)19/h2-8,13H,9-10H2,1H3.
What are the key properties of 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 392.79 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140804002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).