N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide

C16H11ClF3N5O2 — CID 579004

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C16H11ClF3N5O2/c17-16(19,20)27-11-7-5-10(6-8-11)21-14(26)9-25-23-15(22-24-25)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,21,26)
InChIKeyRQMYZFDUQKLHJC-UHFFFAOYSA-N
MW397.74 g/mol
LogP3.29
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide (PubChem CID 579004) has the molecular formula C16H11ClF3N5O2 and a molecular weight of 397.74 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
PubChem CID579004
Molecular FormulaC16H11ClF3N5O2
Molecular Weight397.74 g/mol
Exact Mass397.06
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C16H11ClF3N5O2/c17-16(19,20)27-11-7-5-10(6-8-11)21-14(26)9-25-23-15(22-24-25)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,21,26)
InChIKeyRQMYZFDUQKLHJC-UHFFFAOYSA-N
XLogP3.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide (CID 579004) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide is O=C(Cn1nnc(-c2ccccc2F)n1)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide?
The InChIKey is RQMYZFDUQKLHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O2/c17-16(19,20)27-11-7-5-10(6-8-11)21-14(26)9-25-23-15(22-24-25)12-3-1-2-4-13(12)18/h1-8H,9H2,(H,21,26).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide has a molecular weight of 397.74 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 579004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).