5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile

C16H12F2N2O — CID 82683580

IUPAC5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H12F2N2O/c17-12-1-3-15(11(6-12)8-19)20-9-14-7-10-5-13(18)2-4-16(10)21-14/h1-6,14,20H,7,9H2
InChIKeyKOZLBXACZMIJFX-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.25
Rot. Bonds3

About 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile

5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile (PubChem CID 82683580) has the molecular formula C16H12F2N2O and a molecular weight of 286.28 g/mol. Its IUPAC name is 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
PubChem CID82683580
Molecular FormulaC16H12F2N2O
Molecular Weight286.28 g/mol
Exact Mass286.09
IUPAC Name5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C16H12F2N2O/c17-12-1-3-15(11(6-12)8-19)20-9-14-7-10-5-13(18)2-4-16(10)21-14/h1-6,14,20H,7,9H2
InChIKeyKOZLBXACZMIJFX-UHFFFAOYSA-N
XLogP3.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66365455
2-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66364478
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
CID 63674808
2,5-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylaniline
CID 104726879
2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
CID 124571569
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
CID 61003812
5-fluoro-2-(morpholin-2-ylmethylamino)benzonitrile
CID 115324146
2,6-difluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylaniline
CID 82800657
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 79770126
4-bromo-2,6-dichloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66365266
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-4-amine
CID 107462852

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile (CID 82683580) is 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile is N#Cc1cc(F)ccc1NCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile?
The InChIKey is KOZLBXACZMIJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2O/c17-12-1-3-15(11(6-12)8-19)20-9-14-7-10-5-13(18)2-4-16(10)21-14/h1-6,14,20H,7,9H2.
What are the key properties of 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile?
5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile has a molecular weight of 286.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 82683580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).