N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline

C13H13BrFNO2 — CID 113268194

IUPACN-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2occc2Br)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-2-17-12-4-3-9(7-11(12)15)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3
InChIKeyWRBVBFSNAXLMOR-UHFFFAOYSA-N
MW314.15 g/mol
LogP4.19
Rot. Bonds5

About N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline

N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline (PubChem CID 113268194) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
PubChem CID113268194
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2occc2Br)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-2-17-12-4-3-9(7-11(12)15)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3
InChIKeyWRBVBFSNAXLMOR-UHFFFAOYSA-N
XLogP4.19
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 54.19
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-bromofuran-2-yl)methyl]-4-chloro-3-fluoroaniline
CID 106885213
N-[(3-bromofuran-2-yl)methyl]-3-ethoxyaniline
CID 103817901
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
N-(4-ethoxy-3-fluorophenyl)-N'-propan-2-ylethane-1,2-diamine
CID 115206242
N-[(3-bromofuran-2-yl)methyl]-6-fluoropyridin-3-amine
CID 103946824
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
4-(difluoromethoxy)-3-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115743230

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline (CID 113268194) is N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCc2occc2Br)cc1F.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline?
The InChIKey is WRBVBFSNAXLMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-2-17-12-4-3-9(7-11(12)15)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline?
N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline has a molecular weight of 314.15 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 113268194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).