N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide

C12H12F3NO4 — CID 103857432

IUPACN-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)6-16(3-4-17)11(18)8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2
InChIKeyYECAMMXWAJPJBZ-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.41
Rot. Bonds4

About N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide

N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103857432) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID103857432
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC NameN-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(c1ccc2c(c1)OCO2)N(CCO)CC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)6-16(3-4-17)11(18)8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2
InChIKeyYECAMMXWAJPJBZ-UHFFFAOYSA-N
XLogP1.41
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103957675
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 103857359
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 103857357
N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
4-amino-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 54904763
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 81308078
N-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60682298
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-(2-hydroxyethyl)-3-methoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 103857335
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
4-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 103915592
2-(dimethylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 103857495

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide (CID 103857432) is N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide is O=C(c1ccc2c(c1)OCO2)N(CCO)CC(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is YECAMMXWAJPJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)6-16(3-4-17)11(18)8-1-2-9-10(5-8)20-7-19-9/h1-2,5,17H,3-4,6-7H2.
What are the key properties of N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide?
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 291.22 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103857432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).