4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline

C16H15BrFNO — CID 65444846

IUPAC4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
SMILESFc1cc(NCCc2ccc3c(c2)CCO3)ccc1Br
InChIInChI=1S/C16H15BrFNO/c17-14-3-2-13(10-15(14)18)19-7-5-11-1-4-16-12(9-11)6-8-20-16/h1-4,9-10,19H,5-8H2
InChIKeyBGOWBWQTXHAAGQ-UHFFFAOYSA-N
MW336.20 g/mol
LogP4.18
Rot. Bonds4

About 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline

4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline (PubChem CID 65444846) has the molecular formula C16H15BrFNO and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
PubChem CID65444846
Molecular FormulaC16H15BrFNO
Molecular Weight336.20 g/mol
Exact Mass335.03
IUPAC Name4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
SMILESFc1cc(NCCc2ccc3c(c2)CCO3)ccc1Br
InChIInChI=1S/C16H15BrFNO/c17-14-3-2-13(10-15(14)18)19-7-5-11-1-4-16-12(9-11)6-8-20-16/h1-4,9-10,19H,5-8H2
InChIKeyBGOWBWQTXHAAGQ-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline
CID 102853334
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzodioxol-5-amine
CID 65431228
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
CID 75521794
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,6-difluoroaniline
CID 65429911
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,5-trifluoroaniline
CID 65447108
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,4-trifluoroaniline
CID 65430652
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-fluoro-N,N-dimethylbenzamide
CID 75499742
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzothiazol-6-amine
CID 104589197
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-fluoro-4-methylaniline
CID 65431409
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
2,6-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 83078641
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 65431040

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline (CID 65444846) is 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline is Fc1cc(NCCc2ccc3c(c2)CCO3)ccc1Br.
What is the InChIKey of 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline?
The InChIKey is BGOWBWQTXHAAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO/c17-14-3-2-13(10-15(14)18)19-7-5-11-1-4-16-12(9-11)6-8-20-16/h1-4,9-10,19H,5-8H2.
What are the key properties of 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline?
4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline has a molecular weight of 336.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline is sourced from PubChem (CID 65444846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).