3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile

C18H17FN2 — CID 63373055

IUPAC3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
SMILESCC1Cc2ccccc2N(Cc2ccc(C#N)cc2F)C1
InChIInChI=1S/C18H17FN2/c1-13-8-15-4-2-3-5-18(15)21(11-13)12-16-7-6-14(10-20)9-17(16)19/h2-7,9,13H,8,11-12H2,1H3
InChIKeyROHXCQOWEISDEA-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.90
Rot. Bonds2

About 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile

3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile (PubChem CID 63373055) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
PubChem CID63373055
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile
SMILESCC1Cc2ccccc2N(Cc2ccc(C#N)cc2F)C1
InChIInChI=1S/C18H17FN2/c1-13-8-15-4-2-3-5-18(15)21(11-13)12-16-7-6-14(10-20)9-17(16)19/h2-7,9,13H,8,11-12H2,1H3
InChIKeyROHXCQOWEISDEA-UHFFFAOYSA-N
XLogP3.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile (CID 63373055) is 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile is CC1Cc2ccccc2N(Cc2ccc(C#N)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
The InChIKey is ROHXCQOWEISDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2/c1-13-8-15-4-2-3-5-18(15)21(11-13)12-16-7-6-14(10-20)9-17(16)19/h2-7,9,13H,8,11-12H2,1H3.
What are the key properties of 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile has a molecular weight of 280.35 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 63373055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).