N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide

C9H11F3N2O2 — CID 141125893

IUPACN-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide
SMILESCC(NC(=O)c1cc[nH]c1)C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(7(15)9(10,11)12)14-8(16)6-2-3-13-4-6/h2-5,7,13,15H,1H3,(H,14,16)
InChIKeyVZXDVHGBMLLPBF-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.06
Rot. Bonds3

About N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide

N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide (PubChem CID 141125893) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide
PubChem CID141125893
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC NameN-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide
SMILESCC(NC(=O)c1cc[nH]c1)C(O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-5(7(15)9(10,11)12)14-8(16)6-2-3-13-4-6/h2-5,7,13,15H,1H3,(H,14,16)
InChIKeyVZXDVHGBMLLPBF-UHFFFAOYSA-N
XLogP1.06
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide (CID 141125893) is N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide is CC(NC(=O)c1cc[nH]c1)C(O)C(F)(F)F.
What is the InChIKey of N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is VZXDVHGBMLLPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(7(15)9(10,11)12)14-8(16)6-2-3-13-4-6/h2-5,7,13,15H,1H3,(H,14,16).
What are the key properties of N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide?
N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 236.19 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 141125893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).