4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile

C17H13F2NO — CID 65415725

IUPAC4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCOc2ccccc21
InChIInChI=1S/C17H13F2NO/c18-14-6-3-4-12(16(14)19)10-17(11-20)8-9-21-15-7-2-1-5-13(15)17/h1-7H,8-10H2
InChIKeyDCIWAFMWDLUYEL-UHFFFAOYSA-N
MW285.29 g/mol
LogP3.75
Rot. Bonds2

About 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile

4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile (PubChem CID 65415725) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
PubChem CID65415725
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(Cc2cccc(F)c2F)CCOc2ccccc21
InChIInChI=1S/C17H13F2NO/c18-14-6-3-4-12(16(14)19)10-17(11-20)8-9-21-15-7-2-1-5-13(15)17/h1-7H,8-10H2
InChIKeyDCIWAFMWDLUYEL-UHFFFAOYSA-N
XLogP3.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile (CID 65415725) is 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile is N#CC1(Cc2cccc(F)c2F)CCOc2ccccc21.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is DCIWAFMWDLUYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO/c18-14-6-3-4-12(16(14)19)10-17(11-20)8-9-21-15-7-2-1-5-13(15)17/h1-7H,8-10H2.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile?
4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 285.29 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 65415725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).