N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide

C14H16F5N3O — CID 141192957

IUPACN-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)C(F)(F)F)cc1)C1CNCCN1
InChIInChI=1S/C14H16F5N3O/c15-13(16,14(17,18)19)10-3-1-9(2-4-10)7-22-12(23)11-8-20-5-6-21-11/h1-4,11,20-21H,5-8H2,(H,22,23)
InChIKeyFGRRDLHVPNVZCX-UHFFFAOYSA-N
MW337.29 g/mol
LogP1.52
Rot. Bonds4

About N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide

N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 141192957) has the molecular formula C14H16F5N3O and a molecular weight of 337.29 g/mol. Its IUPAC name is N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide
PubChem CID141192957
Molecular FormulaC14H16F5N3O
Molecular Weight337.29 g/mol
Exact Mass337.12
IUPAC NameN-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)C(F)(F)F)cc1)C1CNCCN1
InChIInChI=1S/C14H16F5N3O/c15-13(16,14(17,18)19)10-3-1-9(2-4-10)7-22-12(23)11-8-20-5-6-21-11/h1-4,11,20-21H,5-8H2,(H,22,23)
InChIKeyFGRRDLHVPNVZCX-UHFFFAOYSA-N
XLogP1.52
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 63102198
(2S)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119275122
N-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82132903
(3R)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 81141127
N-(2,2-dimethylpropyl)piperazine-2-carboxamide
CID 63103456
N-[(4-tert-butylphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119280628
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
N-[(4-tert-butylphenyl)methyl]morpholine-3-carboxamide;hydrochloride
CID 119707397
N-[(2-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide
CID 63302884
4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
N-(2-methoxy-2-methylpropyl)piperazine-2-carboxamide
CID 104761988

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide (CID 141192957) is N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide is O=C(NCc1ccc(C(F)(F)C(F)(F)F)cc1)C1CNCCN1.
What is the InChIKey of N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is FGRRDLHVPNVZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N3O/c15-13(16,14(17,18)19)10-3-1-9(2-4-10)7-22-12(23)11-8-20-5-6-21-11/h1-4,11,20-21H,5-8H2,(H,22,23).
What are the key properties of N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide?
N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 337.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 141192957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).