2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline

C16H14F3NO — CID 82800657

IUPAC2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
SMILESCc1ccc(F)c(NCC2Cc3cc(F)ccc3O2)c1F
InChIInChI=1S/C16H14F3NO/c1-9-2-4-13(18)16(15(9)19)20-8-12-7-10-6-11(17)3-5-14(10)21-12/h2-6,12,20H,7-8H2,1H3
InChIKeyPWISCVGUOVNVQF-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.83
Rot. Bonds3

About 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline

2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline (PubChem CID 82800657) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline.

Molecular Properties

Compound Name2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
PubChem CID82800657
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
SMILESCc1ccc(F)c(NCC2Cc3cc(F)ccc3O2)c1F
InChIInChI=1S/C16H14F3NO/c1-9-2-4-13(18)16(15(9)19)20-8-12-7-10-6-11(17)3-5-14(10)21-12/h2-6,12,20H,7-8H2,1H3
InChIKeyPWISCVGUOVNVQF-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 66364284
4-bromo-2,6-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66365266
4-fluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methoxyaniline
CID 114839479
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 104726879
4-bromo-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66363911
(1S)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81364235
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359131
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
2-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66364478

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline?
The IUPAC name of 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline (CID 82800657) is 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline.
What is the SMILES notation for 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline?
The canonical SMILES for 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline is Cc1ccc(F)c(NCC2Cc3cc(F)ccc3O2)c1F.
What is the InChIKey of 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline?
The InChIKey is PWISCVGUOVNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c1-9-2-4-13(18)16(15(9)19)20-8-12-7-10-6-11(17)3-5-14(10)21-12/h2-6,12,20H,7-8H2,1H3.
What are the key properties of 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline?
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline has a molecular weight of 293.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline is sourced from PubChem (CID 82800657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).