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

C15H13ClFNO2 — CID 115695848

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFc1c(Cl)cccc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13ClFNO2/c16-12-3-1-2-10(15(12)17)9-18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,9H2
InChIKeyHWQJYFASVUQMBD-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.86
Rot. Bonds3

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

N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 115695848) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID115695848
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFc1c(Cl)cccc1CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H13ClFNO2/c16-12-3-1-2-10(15(12)17)9-18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,9H2
InChIKeyHWQJYFASVUQMBD-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.86
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-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-amine
CID 141469201
N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 114841313
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
N-[(2,3-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732600
N-[(2-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109021441
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 66540723
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
2-chloro-4-[(3-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 115658600
N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 114487520
N-(2,3-dihydro-1H-indol-7-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 80648500
N-[(3-chloro-2-fluorophenyl)methyl]-4-[(dimethylamino)methyl]aniline
CID 115743043

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 115695848) is N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Fc1c(Cl)cccc1CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is HWQJYFASVUQMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-12-3-1-2-10(15(12)17)9-18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,9H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 293.72 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 115695848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).