N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide

C17H16FNO4 — CID 90497678

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
SMILESCC(O)(CNC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4/c1-17(21,12-5-6-14-15(8-12)23-10-22-14)9-19-16(20)11-3-2-4-13(18)7-11/h2-8,21H,9-10H2,1H3,(H,19,20)
InChIKeyPKBGSCMHOSIIGR-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.19
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide (PubChem CID 90497678) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
PubChem CID90497678
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
SMILESCC(O)(CNC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FNO4/c1-17(21,12-5-6-14-15(8-12)23-10-22-14)9-19-16(20)11-3-2-4-13(18)7-11/h2-8,21H,9-10H2,1H3,(H,19,20)
InChIKeyPKBGSCMHOSIIGR-UHFFFAOYSA-N
XLogP2.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
CID 71781885
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,3-benzodioxole-5-carboxamide
CID 95320611
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-ethoxybenzamide
CID 90497702
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide (CID 90497678) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide is CC(O)(CNC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide?
The InChIKey is PKBGSCMHOSIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-17(21,12-5-6-14-15(8-12)23-10-22-14)9-19-16(20)11-3-2-4-13(18)7-11/h2-8,21H,9-10H2,1H3,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide has a molecular weight of 317.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide is sourced from PubChem (CID 90497678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).