(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile

C19H13ClFN — CID 138963900

IUPAC(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(F)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C19H13ClFN/c20-18-12-14(8-9-19(18)21)16(10-11-22)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,16H,10H2/t16-/m1/s1
InChIKeyQEVOEFXNPQAJGF-MRXNPFEDSA-N
MW309.77 g/mol
LogP5.68
Rot. Bonds3

About (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile

(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile (PubChem CID 138963900) has the molecular formula C19H13ClFN and a molecular weight of 309.77 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile
PubChem CID138963900
Molecular FormulaC19H13ClFN
Molecular Weight309.77 g/mol
Exact Mass309.07
IUPAC Name(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(F)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C19H13ClFN/c20-18-12-14(8-9-19(18)21)16(10-11-22)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,16H,10H2/t16-/m1/s1
InChIKeyQEVOEFXNPQAJGF-MRXNPFEDSA-N
XLogP5.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.77
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile (CID 138963900) is (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile is N#CC[C@H](c1ccc(F)c(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile?
The InChIKey is QEVOEFXNPQAJGF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H13ClFN/c20-18-12-14(8-9-19(18)21)16(10-11-22)17-7-3-5-13-4-1-2-6-15(13)17/h1-9,12,16H,10H2/t16-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile?
(3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile has a molecular weight of 309.77 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-fluorophenyl)-3-naphthalen-1-ylpropanenitrile is sourced from PubChem (CID 138963900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).