N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C15H13BrFNO2 — CID 79669951

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFc1cc(Br)cc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H13BrFNO2/c16-11-5-10(6-12(17)7-11)9-18-13-1-2-14-15(8-13)20-4-3-19-14/h1-2,5-8,18H,3-4,9H2
InChIKeyCBGKEVVPQXEVLH-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.97
Rot. Bonds3

About N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 79669951) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID79669951
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESFc1cc(Br)cc(CNc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C15H13BrFNO2/c16-11-5-10(6-12(17)7-11)9-18-13-1-2-14-15(8-13)20-4-3-19-14/h1-2,5-8,18H,3-4,9H2
InChIKeyCBGKEVVPQXEVLH-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.97
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-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79710387
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
1-N-[(3-bromo-5-fluorophenyl)methyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115378231
N-[(3-bromo-5-fluorophenyl)methyl]-4-propylaniline
CID 79710238
4-[(1,3-benzodioxol-5-ylamino)methyl]-2,6-difluorophenol
CID 79886832
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 79669951) is N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Fc1cc(Br)cc(CNc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is CBGKEVVPQXEVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c16-11-5-10(6-12(17)7-11)9-18-13-1-2-14-15(8-13)20-4-3-19-14/h1-2,5-8,18H,3-4,9H2.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 338.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 79669951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).