1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide

C13H17F2N3O — CID 115524644

IUPAC1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1Cc1ccc(C(F)F)cc1
InChIInChI=1S/C13H17F2N3O/c14-12(15)10-3-1-9(2-4-10)8-18-6-5-17-7-11(18)13(16)19/h1-4,11-12,17H,5-8H2,(H2,16,19)
InChIKeyJQHVIVGETLJXEC-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.88
Rot. Bonds4

About 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide

1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 115524644) has the molecular formula C13H17F2N3O and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID115524644
Molecular FormulaC13H17F2N3O
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1Cc1ccc(C(F)F)cc1
InChIInChI=1S/C13H17F2N3O/c14-12(15)10-3-1-9(2-4-10)8-18-6-5-17-7-11(18)13(16)19/h1-4,11-12,17H,5-8H2,(H2,16,19)
InChIKeyJQHVIVGETLJXEC-UHFFFAOYSA-N
XLogP0.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
1-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide
CID 15087729
ethyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 10850510
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
1-[(5-methyl-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 102877783
methyl 1-benzylpiperazine-2-carboxylate
CID 22721935
(2R)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 95804026
1-[(3-bromo-2,6-difluorophenyl)methyl]piperazine-2-carboxamide
CID 106264875
methyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487359
ethyl 1-benzylpiperazine-2-carboxylate;hydrochloride
CID 53487540
(2S)-1-[[2-[fluoro(diiodo)methyl]phenyl]methyl]piperazine-2-carboxamide
CID 170281869
4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide (CID 115524644) is 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide is NC(=O)C1CNCCN1Cc1ccc(C(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is JQHVIVGETLJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O/c14-12(15)10-3-1-9(2-4-10)8-18-6-5-17-7-11(18)13(16)19/h1-4,11-12,17H,5-8H2,(H2,16,19).
What are the key properties of 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide?
1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 269.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 115524644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).