2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine

C15H13F2NO2S — CID 29044109

IUPAC2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCSc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C15H13F2NO2S/c1-21-12-5-2-10(3-6-12)9-18-11-4-7-13-14(8-11)20-15(16,17)19-13/h2-8,18H,9H2,1H3
InChIKeyKHFBOUPVRXZXDS-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.34
Rot. Bonds4

About 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine

2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 29044109) has the molecular formula C15H13F2NO2S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
PubChem CID29044109
Molecular FormulaC15H13F2NO2S
Molecular Weight309.34 g/mol
Exact Mass309.06
IUPAC Name2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
SMILESCSc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C15H13F2NO2S/c1-21-12-5-2-10(3-6-12)9-18-11-4-7-13-14(8-11)20-15(16,17)19-13/h2-8,18H,9H2,1H3
InChIKeyKHFBOUPVRXZXDS-UHFFFAOYSA-N
XLogP4.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 28510098
3,4-difluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 29267990
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
4-chloro-3-fluoro-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 43721327
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
2,2-difluoro-N-[(1-propylpyrrol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 66397523
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
CID 103948200
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676307

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine (CID 29044109) is 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine is CSc1ccc(CNc2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is KHFBOUPVRXZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2S/c1-21-12-5-2-10(3-6-12)9-18-11-4-7-13-14(8-11)20-15(16,17)19-13/h2-8,18H,9H2,1H3.
What are the key properties of 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine?
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 309.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 29044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).