2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline

C16H14Cl2FNO — CID 104726879

IUPAC2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
SMILESCc1cc(Cl)c(NCC2Cc3cc(F)ccc3O2)cc1Cl
InChIInChI=1S/C16H14Cl2FNO/c1-9-4-14(18)15(7-13(9)17)20-8-12-6-10-5-11(19)2-3-16(10)21-12/h2-5,7,12,20H,6,8H2,1H3
InChIKeyXEPJVTZEDQNWTH-UHFFFAOYSA-N
MW326.20 g/mol
LogP4.86
Rot. Bonds3

About 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline

2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline (PubChem CID 104726879) has the molecular formula C16H14Cl2FNO and a molecular weight of 326.20 g/mol. Its IUPAC name is 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
PubChem CID104726879
Molecular FormulaC16H14Cl2FNO
Molecular Weight326.20 g/mol
Exact Mass325.04
IUPAC Name2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
SMILESCc1cc(Cl)c(NCC2Cc3cc(F)ccc3O2)cc1Cl
InChIInChI=1S/C16H14Cl2FNO/c1-9-4-14(18)15(7-13(9)17)20-8-12-6-10-5-11(19)2-3-16(10)21-12/h2-5,7,12,20H,6,8H2,1H3
InChIKeyXEPJVTZEDQNWTH-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66364478
2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
4-bromo-2,6-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66365266
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 82800657
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
CID 82683580
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 107462852
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66363911
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
N-[(2-chlorophenyl)methyl]-1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66366030
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The IUPAC name of 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline (CID 104726879) is 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline.
What is the SMILES notation for 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The canonical SMILES for 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline is Cc1cc(Cl)c(NCC2Cc3cc(F)ccc3O2)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
The InChIKey is XEPJVTZEDQNWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FNO/c1-9-4-14(18)15(7-13(9)17)20-8-12-6-10-5-11(19)2-3-16(10)21-12/h2-5,7,12,20H,6,8H2,1H3.
What are the key properties of 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline?
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline has a molecular weight of 326.20 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline is sourced from PubChem (CID 104726879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).