N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

C16H15BrFNO2 — CID 43676307

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3ccc(F)c(Br)c3)cc2O1
InChIInChI=1S/C16H15BrFNO2/c1-16(2)20-14-6-4-11(8-15(14)21-16)19-9-10-3-5-13(18)12(17)7-10/h3-8,19H,9H2,1-2H3
InChIKeyQRVAEWMSSWUVPF-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.71
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine

N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 43676307) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID43676307
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCc3ccc(F)c(Br)c3)cc2O1
InChIInChI=1S/C16H15BrFNO2/c1-16(2)20-14-6-4-11(8-15(14)21-16)19-9-10-3-5-13(18)12(17)7-10/h3-8,19H,9H2,1-2H3
InChIKeyQRVAEWMSSWUVPF-UHFFFAOYSA-N
XLogP4.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.71
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-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676295
N-[(3-chloro-4-methylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106816283
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376523
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
2,2-difluoro-N-[(4-methylsulfanylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 29044109
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 43676307) is N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is CC1(C)Oc2ccc(NCc3ccc(F)c(Br)c3)cc2O1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is QRVAEWMSSWUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-16(2)20-14-6-4-11(8-15(14)21-16)19-9-10-3-5-13(18)12(17)7-10/h3-8,19H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 352.20 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).