1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one

C12H9F4N5O3 — CID 67217905

IUPAC1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc([N+](=O)[O-])c(F)cc2[C@@H]2C[C@H]2C(F)(F)F)c1=O
InChIInChI=1S/C12H9F4N5O3/c1-19-11(22)20(18-17-19)9-4-10(21(23)24)8(13)3-6(9)5-2-7(5)12(14,15)16/h3-5,7H,2H2,1H3/t5-,7+/m0/s1
InChIKeyVJHPAEQLTNZFNY-CAHLUQPWSA-N
MW347.23 g/mol
LogP1.68
Rot. Bonds3

About 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one

1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 67217905) has the molecular formula C12H9F4N5O3 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one
PubChem CID67217905
Molecular FormulaC12H9F4N5O3
Molecular Weight347.23 g/mol
Exact Mass347.06
IUPAC Name1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc([N+](=O)[O-])c(F)cc2[C@@H]2C[C@H]2C(F)(F)F)c1=O
InChIInChI=1S/C12H9F4N5O3/c1-19-11(22)20(18-17-19)9-4-10(21(23)24)8(13)3-6(9)5-2-7(5)12(14,15)16/h3-5,7H,2H2,1H3/t5-,7+/m0/s1
InChIKeyVJHPAEQLTNZFNY-CAHLUQPWSA-N
XLogP1.68
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one (CID 67217905) is 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc([N+](=O)[O-])c(F)cc2[C@@H]2C[C@H]2C(F)(F)F)c1=O.
What is the InChIKey of 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is VJHPAEQLTNZFNY-CAHLUQPWSA-N. The full InChI is InChI=1S/C12H9F4N5O3/c1-19-11(22)20(18-17-19)9-4-10(21(23)24)8(13)3-6(9)5-2-7(5)12(14,15)16/h3-5,7H,2H2,1H3/t5-,7+/m0/s1.
What are the key properties of 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one?
1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 347.23 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-5-nitro-2-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 67217905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).