3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide

C13H17F2NO4 — CID 103602179

IUPAC3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
SMILESCCC(CO)(CO)NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H17F2NO4/c1-2-13(7-17,8-18)16-11(19)9-4-3-5-10(6-9)20-12(14)15/h3-6,12,17-18H,2,7-8H2,1H3,(H,16,19)
InChIKeySMHQPOGZKATUOG-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.15
Rot. Bonds7

About 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide

3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide (PubChem CID 103602179) has the molecular formula C13H17F2NO4 and a molecular weight of 289.28 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
PubChem CID103602179
Molecular FormulaC13H17F2NO4
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Name3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide
SMILESCCC(CO)(CO)NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H17F2NO4/c1-2-13(7-17,8-18)16-11(19)9-4-3-5-10(6-9)20-12(14)15/h3-6,12,17-18H,2,7-8H2,1H3,(H,16,19)
InChIKeySMHQPOGZKATUOG-UHFFFAOYSA-N
XLogP1.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-propan-2-yloxybenzamide
CID 107866608
N-(1-bromo-2-methylpropan-2-yl)-3-(difluoromethoxy)benzamide
CID 114308024
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
N-[3-(aminomethyl)pentan-3-yl]-3-propan-2-yloxybenzamide
CID 63767069
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(2-methylpropoxy)benzamide
CID 107845536
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(methoxymethyl)benzamide
CID 103604607
N-[3-(aminomethyl)pentan-3-yl]-3-ethoxybenzamide
CID 119571027
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
3-(difluoromethoxy)-N'-(4-ethoxybenzoyl)benzohydrazide
CID 26187379
3-(difluoromethoxy)-N-(2-methylpropoxy)benzamide
CID 113304412
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The IUPAC name of 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide (CID 103602179) is 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide is CCC(CO)(CO)NC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
The InChIKey is SMHQPOGZKATUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4/c1-2-13(7-17,8-18)16-11(19)9-4-3-5-10(6-9)20-12(14)15/h3-6,12,17-18H,2,7-8H2,1H3,(H,16,19).
What are the key properties of 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide?
3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide has a molecular weight of 289.28 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzamide is sourced from PubChem (CID 103602179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).