N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C12H17F3N2O2 — CID 106120552

IUPACN-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-9(18)4-2-6-16-11(19)10-5-3-7-17(10)8-12(13,14)15/h3,5,7,9,18H,2,4,6,8H2,1H3,(H,16,19)
InChIKeyHCWLOIOXTKYPMQ-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.94
Rot. Bonds6

About N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 106120552) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID106120552
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC NameN-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC(O)CCCNC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-9(18)4-2-6-16-11(19)10-5-3-7-17(10)8-12(13,14)15/h3,5,7,9,18H,2,4,6,8H2,1H3,(H,16,19)
InChIKeyHCWLOIOXTKYPMQ-UHFFFAOYSA-N
XLogP1.94
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 106120552) is N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is CC(O)CCCNC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is HCWLOIOXTKYPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-9(18)4-2-6-16-11(19)10-5-3-7-17(10)8-12(13,14)15/h3,5,7,9,18H,2,4,6,8H2,1H3,(H,16,19).
What are the key properties of N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 278.27 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106120552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).