N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine

C15H12BrF2NO2 — CID 43101984

IUPACN-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1cccc(Br)c1
InChIInChI=1S/C15H12BrF2NO2/c1-9(10-3-2-4-11(16)7-10)19-12-5-6-13-14(8-12)21-15(17,18)20-13/h2-9,19H,1H3
InChIKeyJWGWUTJGFHKSLT-UHFFFAOYSA-N
MW356.17 g/mol
LogP4.94
Rot. Bonds3

About N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine

N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 43101984) has the molecular formula C15H12BrF2NO2 and a molecular weight of 356.17 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID43101984
Molecular FormulaC15H12BrF2NO2
Molecular Weight356.17 g/mol
Exact Mass355.00
IUPAC NameN-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESCC(Nc1ccc2c(c1)OC(F)(F)O2)c1cccc(Br)c1
InChIInChI=1S/C15H12BrF2NO2/c1-9(10-3-2-4-11(16)7-10)19-12-5-6-13-14(8-12)21-15(17,18)20-13/h2-9,19H,1H3
InChIKeyJWGWUTJGFHKSLT-UHFFFAOYSA-N
XLogP4.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 54.94
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

2,2-difluoro-N-[1-(3-methylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43760727
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
N-[1-(3-bromophenyl)ethyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 43206435
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
4-bromo-1-N-(2,2-difluoro-1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 29067009
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 43101984) is N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine is CC(Nc1ccc2c(c1)OC(F)(F)O2)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is JWGWUTJGFHKSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO2/c1-9(10-3-2-4-11(16)7-10)19-12-5-6-13-14(8-12)21-15(17,18)20-13/h2-9,19H,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 356.17 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).