7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide

C15H11ClFNO3 — CID 26700464

IUPAC7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H11ClFNO3/c1-8-2-3-12(11(17)4-8)18-15(19)9-5-10(16)14-13(6-9)20-7-21-14/h2-6H,7H2,1H3,(H,18,19)
InChIKeyXKJOCARUSVAAIS-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.77
Rot. Bonds2

About 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide

7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 26700464) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID26700464
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H11ClFNO3/c1-8-2-3-12(11(17)4-8)18-15(19)9-5-10(16)14-13(6-9)20-7-21-14/h2-6H,7H2,1H3,(H,18,19)
InChIKeyXKJOCARUSVAAIS-UHFFFAOYSA-N
XLogP3.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-chloro-N-(5-chloro-2-hydroxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 56581240
7-chloro-N-[2-methyl-5-(methylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 43063185
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
3-chloro-N-(2-fluoro-4-methylphenyl)-4-hydroxybenzamide
CID 28881729
7-chloro-N-(1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 61393952
7-chloro-N-[2-(difluoromethylsulfonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 55368530
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
3-bromo-4-chloro-N-(2-fluoro-4-methylphenyl)benzamide
CID 103841501
7-chloro-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9427980
N-(3-acetamido-4-methoxyphenyl)-7-chloro-1,3-benzodioxole-5-carboxamide
CID 24668298
2-amino-6-chloro-N-(2-fluoro-4-methylphenyl)pyridine-4-carboxamide
CID 62151947
ethyl (E)-3-[4-[(7-chloro-1,3-benzodioxole-5-carbonyl)amino]phenyl]prop-2-enoate
CID 27902598

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide (CID 26700464) is 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide is Cc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)c(F)c1.
What is the InChIKey of 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is XKJOCARUSVAAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c1-8-2-3-12(11(17)4-8)18-15(19)9-5-10(16)14-13(6-9)20-7-21-14/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide?
7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 307.71 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26700464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).