6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

C15H8F6N2O3 — CID 168943128

IUPAC6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C15H8F6N2O3/c16-9-2-1-6(3-8(9)14(17,18)19)23-13(24)7-4-11-12(5-10(7)22)26-15(20,21)25-11/h1-5H,22H2,(H,23,24)
InChIKeyOIWPXSSOZWSXEQ-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.00
Rot. Bonds2

About 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide

6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 168943128) has the molecular formula C15H8F6N2O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID168943128
Molecular FormulaC15H8F6N2O3
Molecular Weight378.23 g/mol
Exact Mass378.04
IUPAC Name6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESNc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2
InChIInChI=1S/C15H8F6N2O3/c16-9-2-1-6(3-8(9)14(17,18)19)23-13(24)7-4-11-12(5-10(7)22)26-15(20,21)25-11/h1-5H,22H2,(H,23,24)
InChIKeyOIWPXSSOZWSXEQ-UHFFFAOYSA-N
XLogP4.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 61228423
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[(2-methoxy-5-piperidin-3-ylbenzoyl)amino]-1,3-benzodioxole-5-carboxamide
CID 168943166
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoro-5-sulfamoylbenzamide
CID 47013774
6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10179392
5-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81312479
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 55142680

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 168943128) is 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is Nc1cc2c(cc1C(=O)Nc1ccc(F)c(C(F)(F)F)c1)OC(F)(F)O2.
What is the InChIKey of 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OIWPXSSOZWSXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N2O3/c16-9-2-1-6(3-8(9)14(17,18)19)23-13(24)7-4-11-12(5-10(7)22)26-15(20,21)25-11/h1-5H,22H2,(H,23,24).
What are the key properties of 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide?
6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 378.23 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 168943128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).