4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile

C16H13FN2 — CID 43657235

IUPAC4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C16H13FN2/c17-14-10-12(11-18)7-8-16(14)19-9-3-5-13-4-1-2-6-15(13)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyPQWVBDPDLDXOQB-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.78
Rot. Bonds1

About 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile

4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile (PubChem CID 43657235) has the molecular formula C16H13FN2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile
PubChem CID43657235
Molecular FormulaC16H13FN2
Molecular Weight252.29 g/mol
Exact Mass252.11
IUPAC Name4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCc3ccccc32)c(F)c1
InChIInChI=1S/C16H13FN2/c17-14-10-12(11-18)7-8-16(14)19-9-3-5-13-4-1-2-6-15(13)19/h1-2,4,6-8,10H,3,5,9H2
InChIKeyPQWVBDPDLDXOQB-UHFFFAOYSA-N
XLogP3.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile (CID 43657235) is 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile is N#Cc1ccc(N2CCCc3ccccc32)c(F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile?
The InChIKey is PQWVBDPDLDXOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2/c17-14-10-12(11-18)7-8-16(14)19-9-3-5-13-4-1-2-6-15(13)19/h1-2,4,6-8,10H,3,5,9H2.
What are the key properties of 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile?
4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile has a molecular weight of 252.29 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile is sourced from PubChem (CID 43657235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).