3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline

C15H12Cl2FNO — CID 107572629

IUPAC3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C15H12Cl2FNO/c16-12-6-11(7-13(17)15(12)18)19-8-9-1-2-14-10(5-9)3-4-20-14/h1-2,5-7,19H,3-4,8H2
InChIKeyPSPVMVSTSPWYPJ-UHFFFAOYSA-N
MW312.17 g/mol
LogP4.68
Rot. Bonds3

About 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline

3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline (PubChem CID 107572629) has the molecular formula C15H12Cl2FNO and a molecular weight of 312.17 g/mol. Its IUPAC name is 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
PubChem CID107572629
Molecular FormulaC15H12Cl2FNO
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2ccc3c(c2)CCO3)cc1Cl
InChIInChI=1S/C15H12Cl2FNO/c16-12-6-11(7-13(17)15(12)18)19-8-9-1-2-14-10(5-9)3-4-20-14/h1-2,5-7,19H,3-4,8H2
InChIKeyPSPVMVSTSPWYPJ-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
5-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridin-3-amine
CID 103930553
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,5-difluoroaniline
CID 43804025
4-(difluoromethylsulfanyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804285
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
4-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-iodoaniline
CID 107631667
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
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline?
The IUPAC name of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline (CID 107572629) is 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline.
What is the SMILES notation for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline?
The canonical SMILES for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline is Fc1c(Cl)cc(NCc2ccc3c(c2)CCO3)cc1Cl.
What is the InChIKey of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline?
The InChIKey is PSPVMVSTSPWYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO/c16-12-6-11(7-13(17)15(12)18)19-8-9-1-2-14-10(5-9)3-4-20-14/h1-2,5-7,19H,3-4,8H2.
What are the key properties of 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline?
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline has a molecular weight of 312.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline is sourced from PubChem (CID 107572629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).