N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide

C12H13F4N3O — CID 123208119

IUPACN-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide
SMILESO=C(NC(F)(F)c1cccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H13F4N3O/c13-9-3-1-2-8(10(9)14)12(15,16)18-11(20)19-6-4-17-5-7-19/h1-3,17H,4-7H2,(H,18,20)
InChIKeyUBVQSDQBODTZCF-UHFFFAOYSA-N
MW291.25 g/mol
LogP1.63
Rot. Bonds2

About N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide

N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide (PubChem CID 123208119) has the molecular formula C12H13F4N3O and a molecular weight of 291.25 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide
PubChem CID123208119
Molecular FormulaC12H13F4N3O
Molecular Weight291.25 g/mol
Exact Mass291.10
IUPAC NameN-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide
SMILESO=C(NC(F)(F)c1cccc(F)c1F)N1CCNCC1
InChIInChI=1S/C12H13F4N3O/c13-9-3-1-2-8(10(9)14)12(15,16)18-11(20)19-6-4-17-5-7-19/h1-3,17H,4-7H2,(H,18,20)
InChIKeyUBVQSDQBODTZCF-UHFFFAOYSA-N
XLogP1.63
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide?
The IUPAC name of N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide (CID 123208119) is N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide is O=C(NC(F)(F)c1cccc(F)c1F)N1CCNCC1.
What is the InChIKey of N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide?
The InChIKey is UBVQSDQBODTZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N3O/c13-9-3-1-2-8(10(9)14)12(15,16)18-11(20)19-6-4-17-5-7-19/h1-3,17H,4-7H2,(H,18,20).
What are the key properties of N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide?
N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide has a molecular weight of 291.25 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)-difluoromethyl]piperazine-1-carboxamide is sourced from PubChem (CID 123208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).