3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile

C16H21FN2O — CID 69366717

IUPAC3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCCN(CCC)C1COc2c(F)cc(C#N)cc2C1
InChIInChI=1S/C16H21FN2O/c1-3-5-19(6-4-2)14-9-13-7-12(10-18)8-15(17)16(13)20-11-14/h7-8,14H,3-6,9,11H2,1-2H3
InChIKeyXBHPPLQEXHBZJZ-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.12
Rot. Bonds5

About 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile

3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile (PubChem CID 69366717) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
PubChem CID69366717
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCCN(CCC)C1COc2c(F)cc(C#N)cc2C1
InChIInChI=1S/C16H21FN2O/c1-3-5-19(6-4-2)14-9-13-7-12(10-18)8-15(17)16(13)20-11-14/h7-8,14H,3-6,9,11H2,1-2H3
InChIKeyXBHPPLQEXHBZJZ-UHFFFAOYSA-N
XLogP3.12
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile?
The IUPAC name of 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile (CID 69366717) is 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile?
The canonical SMILES for 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile is CCCN(CCC)C1COc2c(F)cc(C#N)cc2C1.
What is the InChIKey of 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile?
The InChIKey is XBHPPLQEXHBZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-5-19(6-4-2)14-9-13-7-12(10-18)8-15(17)16(13)20-11-14/h7-8,14H,3-6,9,11H2,1-2H3.
What are the key properties of 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile?
3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile has a molecular weight of 276.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dipropylamino)-8-fluoro-3,4-dihydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 69366717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).