N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C16H15F2NO2 — CID 115525956

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFC(F)c1cccc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H15F2NO2/c17-16(18)12-3-1-2-11(8-12)10-19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9,16,19H,6-7,10H2
InChIKeyVFNGWKUEVPCOKK-UHFFFAOYSA-N
MW291.30 g/mol
LogP4.01
Rot. Bonds4

About N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 115525956) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID115525956
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFC(F)c1cccc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H15F2NO2/c17-16(18)12-3-1-2-11(8-12)10-19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9,16,19H,6-7,10H2
InChIKeyVFNGWKUEVPCOKK-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 54.01
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-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115526259
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495
N-[[3-(difluoromethyl)phenyl]methyl]-6-methylpyridin-3-amine
CID 115526695
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
N-[[3-(difluoromethyl)phenyl]methyl]-1H-indazol-5-amine
CID 115526186
1-[[3-(difluoromethyl)phenyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)urea
CID 167876209

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 115525956) is N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is FC(F)c1cccc(CNc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is VFNGWKUEVPCOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-16(18)12-3-1-2-11(8-12)10-19-13-4-5-14-15(9-13)21-7-6-20-14/h1-5,8-9,16,19H,6-7,10H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 291.30 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 115525956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).