N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C14H21F3N2O2 — CID 106353019

IUPACN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-13(2,3)11(6-8-20)18-12(21)10-5-4-7-19(10)9-14(15,16)17/h4-5,7,11,20H,6,8-9H2,1-3H3,(H,18,21)
InChIKeyQPAIMFOJKUNFBO-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.58
Rot. Bonds5

About N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 106353019) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID106353019
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c1-13(2,3)11(6-8-20)18-12(21)10-5-4-7-19(10)9-14(15,16)17/h4-5,7,11,20H,6,8-9H2,1-3H3,(H,18,21)
InChIKeyQPAIMFOJKUNFBO-UHFFFAOYSA-N
XLogP2.58
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 106353019) is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is CC(C)(C)C(CCO)NC(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is QPAIMFOJKUNFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c1-13(2,3)11(6-8-20)18-12(21)10-5-4-7-19(10)9-14(15,16)17/h4-5,7,11,20H,6,8-9H2,1-3H3,(H,18,21).
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 306.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 106353019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).