3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile

C19H19FN2 — CID 23435604

IUPAC3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile
SMILESCC1CC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc2N1
InChIInChI=1S/C19H19FN2/c1-12-10-19(2,3)17-9-14(4-5-18(17)22-12)15-6-13(11-21)7-16(20)8-15/h4-9,12,22H,10H2,1-3H3
InChIKeyONZULJKQHPDZQD-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.85
Rot. Bonds1

About 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile

3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile (PubChem CID 23435604) has the molecular formula C19H19FN2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile
PubChem CID23435604
Molecular FormulaC19H19FN2
Molecular Weight294.37 g/mol
Exact Mass294.15
IUPAC Name3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile
SMILESCC1CC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc2N1
InChIInChI=1S/C19H19FN2/c1-12-10-19(2,3)17-9-14(4-5-18(17)22-12)15-6-13(11-21)7-16(20)8-15/h4-9,12,22H,10H2,1-3H3
InChIKeyONZULJKQHPDZQD-UHFFFAOYSA-N
XLogP4.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile (CID 23435604) is 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile is CC1CC(C)(C)c2cc(-c3cc(F)cc(C#N)c3)ccc2N1.
What is the InChIKey of 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile?
The InChIKey is ONZULJKQHPDZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2/c1-12-10-19(2,3)17-9-14(4-5-18(17)22-12)15-6-13(11-21)7-16(20)8-15/h4-9,12,22H,10H2,1-3H3.
What are the key properties of 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile?
3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile has a molecular weight of 294.37 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2,4,4-trimethyl-2,3-dihydro-1H-quinolin-6-yl)benzonitrile is sourced from PubChem (CID 23435604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).