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

C14H9Cl2F2NO2 — CID 29031116

IUPACN-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3cccc(Cl)c3Cl)cc2O1
InChIInChI=1S/C14H9Cl2F2NO2/c15-10-3-1-2-8(13(10)16)7-19-9-4-5-11-12(6-9)21-14(17,18)20-11/h1-6,19H,7H2
InChIKeySLZIAQMOYFDTIX-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.93
Rot. Bonds3

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

N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 29031116) has the molecular formula C14H9Cl2F2NO2 and a molecular weight of 332.13 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID29031116
Molecular FormulaC14H9Cl2F2NO2
Molecular Weight332.13 g/mol
Exact Mass331.00
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3cccc(Cl)c3Cl)cc2O1
InChIInChI=1S/C14H9Cl2F2NO2/c15-10-3-1-2-8(13(10)16)7-19-9-4-5-11-12(6-9)21-14(17,18)20-11/h1-6,19H,7H2
InChIKeySLZIAQMOYFDTIX-UHFFFAOYSA-N
XLogP4.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
N-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732600
4-chloro-N-[(2,3-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43245776
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-4-fluorophenol
CID 103948200
2,2-difluoro-N-[(4-fluoro-2-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63422823
2,2-difluoro-N-(furan-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 63204036
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzenesulfonamide
CID 8841662
N-[(2,3-dichlorophenyl)methyl]-4-methylaniline;hydrochloride
CID 47023748
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
2,2-difluoro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,3-benzodioxol-5-amine
CID 62743237
N-butyl-2,2-difluoro-1,3-benzodioxol-5-amine
CID 29277454

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 29031116) is N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCc3cccc(Cl)c3Cl)cc2O1.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is SLZIAQMOYFDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F2NO2/c15-10-3-1-2-8(13(10)16)7-19-9-4-5-11-12(6-9)21-14(17,18)20-11/h1-6,19H,7H2.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 332.13 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 29031116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).