2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile

C12H12FNO — CID 129283926

IUPAC2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile
SMILESCC1(CC#N)COc2cc(F)ccc2C1
InChIInChI=1S/C12H12FNO/c1-12(4-5-14)7-9-2-3-10(13)6-11(9)15-8-12/h2-3,6H,4,7-8H2,1H3
InChIKeyMXWQHNWJENKTEO-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.68
Rot. Bonds1

About 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile

2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile (PubChem CID 129283926) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile
PubChem CID129283926
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile
SMILESCC1(CC#N)COc2cc(F)ccc2C1
InChIInChI=1S/C12H12FNO/c1-12(4-5-14)7-9-2-3-10(13)6-11(9)15-8-12/h2-3,6H,4,7-8H2,1H3
InChIKeyMXWQHNWJENKTEO-UHFFFAOYSA-N
XLogP2.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile?
The IUPAC name of 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile (CID 129283926) is 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile.
What is the SMILES notation for 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile?
The canonical SMILES for 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile is CC1(CC#N)COc2cc(F)ccc2C1.
What is the InChIKey of 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile?
The InChIKey is MXWQHNWJENKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c1-12(4-5-14)7-9-2-3-10(13)6-11(9)15-8-12/h2-3,6H,4,7-8H2,1H3.
What are the key properties of 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile?
2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyl-2,4-dihydrochromen-3-yl)acetonitrile is sourced from PubChem (CID 129283926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).