(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13F2NO3 — CID 41117101

IUPAC(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO3/c1-9-15(22-14-5-3-2-4-13(14)21-9)16(20)19-12-7-10(17)6-11(18)8-12/h2-9,15H,1H3,(H,19,20)/t9-,15+/m1/s1
InChIKeyODAHGVFPAAVPFE-PSLIRLAXSA-N
MW305.28 g/mol
LogP3.13
Rot. Bonds2

About (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 41117101) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID41117101
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H13F2NO3/c1-9-15(22-14-5-3-2-4-13(14)21-9)16(20)19-12-7-10(17)6-11(18)8-12/h2-9,15H,1H3,(H,19,20)/t9-,15+/m1/s1
InChIKeyODAHGVFPAAVPFE-PSLIRLAXSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3S)-2-methyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41291682
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93235059
(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117211
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43055026
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718
(2S,3R)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246504
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 41117101) is (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ODAHGVFPAAVPFE-PSLIRLAXSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-9-15(22-14-5-3-2-4-13(14)21-9)16(20)19-12-7-10(17)6-11(18)8-12/h2-9,15H,1H3,(H,19,20)/t9-,15+/m1/s1.
What are the key properties of (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 305.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 41117101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).