3-[1-benzofuran-3-yl(difluoro)methyl]aniline

C15H11F2NO — CID 116840032

IUPAC3-[1-benzofuran-3-yl(difluoro)methyl]aniline
SMILESNc1cccc(C(F)(F)c2coc3ccccc23)c1
InChIInChI=1S/C15H11F2NO/c16-15(17,10-4-3-5-11(18)8-10)13-9-19-14-7-2-1-6-12(13)14/h1-9H,18H2
InChIKeyGNVNRBDXDQZEAF-UHFFFAOYSA-N
MW259.26 g/mol
LogP4.16
Rot. Bonds2

About 3-[1-benzofuran-3-yl(difluoro)methyl]aniline

3-[1-benzofuran-3-yl(difluoro)methyl]aniline (PubChem CID 116840032) has the molecular formula C15H11F2NO and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[1-benzofuran-3-yl(difluoro)methyl]aniline.

Molecular Properties

Compound Name3-[1-benzofuran-3-yl(difluoro)methyl]aniline
PubChem CID116840032
Molecular FormulaC15H11F2NO
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name3-[1-benzofuran-3-yl(difluoro)methyl]aniline
SMILESNc1cccc(C(F)(F)c2coc3ccccc23)c1
InChIInChI=1S/C15H11F2NO/c16-15(17,10-4-3-5-11(18)8-10)13-9-19-14-7-2-1-6-12(13)14/h1-9H,18H2
InChIKeyGNVNRBDXDQZEAF-UHFFFAOYSA-N
XLogP4.16
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

aniline;3-(trifluoromethyl)aniline
CID 160634583
3-[amino(1-benzofuran-3-yl)methyl]aniline
CID 116936632
3-N-(1-benzofuran-3-yl)-3-N-methylbenzene-1,3-diamine
CID 117040946
1-benzofuran-3-amine
CID 18373424
3-[difluoro(1H-pyrrol-3-yl)methyl]aniline
CID 116840013
(3-aminophenyl)methanetriamine
CID 175509279
3-(4-amino-2-fluorophenyl)chromen-4-one
CID 167449525
3-tert-butylaniline;tert-butylbenzene
CID 158494400
3-(1-fluoro-2-methylpropan-2-yl)aniline
CID 105433528
3-tert-butylaniline;hydrobromide
CID 155928054
2-(1-benzofuran-3-yl)-2-methylpropanoic acid
CID 84734012
3-[cyclopropyl(difluoro)methyl]aniline
CID 83855657

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzofuran-3-yl(difluoro)methyl]aniline?
The IUPAC name of 3-[1-benzofuran-3-yl(difluoro)methyl]aniline (CID 116840032) is 3-[1-benzofuran-3-yl(difluoro)methyl]aniline.
What is the SMILES notation for 3-[1-benzofuran-3-yl(difluoro)methyl]aniline?
The canonical SMILES for 3-[1-benzofuran-3-yl(difluoro)methyl]aniline is Nc1cccc(C(F)(F)c2coc3ccccc23)c1.
What is the InChIKey of 3-[1-benzofuran-3-yl(difluoro)methyl]aniline?
The InChIKey is GNVNRBDXDQZEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO/c16-15(17,10-4-3-5-11(18)8-10)13-9-19-14-7-2-1-6-12(13)14/h1-9H,18H2.
What are the key properties of 3-[1-benzofuran-3-yl(difluoro)methyl]aniline?
3-[1-benzofuran-3-yl(difluoro)methyl]aniline has a molecular weight of 259.26 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzofuran-3-yl(difluoro)methyl]aniline is sourced from PubChem (CID 116840032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).