N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide

C13H16FNO3 — CID 44758221

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide
SMILESCC1(C)OCC(CNC(=O)c2cccc(F)c2)O1
InChIInChI=1S/C13H16FNO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-4-3-5-10(14)6-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyJOBCBTRSMMCTRC-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.71
Rot. Bonds3

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide (PubChem CID 44758221) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide
PubChem CID44758221
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide
SMILESCC1(C)OCC(CNC(=O)c2cccc(F)c2)O1
InChIInChI=1S/C13H16FNO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-4-3-5-10(14)6-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)
InChIKeyJOBCBTRSMMCTRC-UHFFFAOYSA-N
XLogP1.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide (CID 44758221) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide is CC1(C)OCC(CNC(=O)c2cccc(F)c2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide?
The InChIKey is JOBCBTRSMMCTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2)17-8-11(18-13)7-15-12(16)9-4-3-5-10(14)6-9/h3-6,11H,7-8H2,1-2H3,(H,15,16).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide has a molecular weight of 253.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 44758221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).