(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C15H11F2NO3 — CID 107123644

IUPAC(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1cc(F)cc(C(=O)c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C15H11F2NO3/c16-9-6-10(14(17)11(18)7-9)15(19)8-1-2-12-13(5-8)21-4-3-20-12/h1-2,5-7H,3-4,18H2
InChIKeyRKMCRONCZPHWAM-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.55
Rot. Bonds2

About (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 107123644) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID107123644
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESNc1cc(F)cc(C(=O)c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C15H11F2NO3/c16-9-6-10(14(17)11(18)7-9)15(19)8-1-2-12-13(5-8)21-4-3-20-12/h1-2,5-7H,3-4,18H2
InChIKeyRKMCRONCZPHWAM-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1H-inden-5-yl)methanone
CID 107123674
2,3-dihydro-1,4-benzodioxin-6-yl-(2-fluorophenyl)methanone
CID 766923
(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
1,3-benzodioxol-5-yl-(2,5-difluorophenyl)methanone
CID 43337477
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N'-(3,5-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275269
(5-amino-1-methylpyrazol-4-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 65360475
(3-bromo-2-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 107949641
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 107123644) is (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Nc1cc(F)cc(C(=O)c2ccc3c(c2)OCCO3)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is RKMCRONCZPHWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-9-6-10(14(17)11(18)7-9)15(19)8-1-2-12-13(5-8)21-4-3-20-12/h1-2,5-7H,3-4,18H2.
What are the key properties of (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 291.25 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 107123644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).