(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile

C15H11Cl2N — CID 53381301

IUPAC(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2N/c16-14-7-6-12(10-15(14)17)13(8-9-18)11-4-2-1-3-5-11/h1-7,10,13H,8H2/t13-/m1/s1
InChIKeyKAAQJOFTLVPLER-CYBMUJFWSA-N
MW276.17 g/mol
LogP5.04
Rot. Bonds3

About (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile

(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile (PubChem CID 53381301) has the molecular formula C15H11Cl2N and a molecular weight of 276.17 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile
PubChem CID53381301
Molecular FormulaC15H11Cl2N
Molecular Weight276.17 g/mol
Exact Mass275.03
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile
SMILESN#CC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2N/c16-14-7-6-12(10-15(14)17)13(8-9-18)11-4-2-1-3-5-11/h1-7,10,13H,8H2/t13-/m1/s1
InChIKeyKAAQJOFTLVPLER-CYBMUJFWSA-N
XLogP5.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.17
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile (CID 53381301) is (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile is N#CC[C@H](c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile?
The InChIKey is KAAQJOFTLVPLER-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H11Cl2N/c16-14-7-6-12(10-15(14)17)13(8-9-18)11-4-2-1-3-5-11/h1-7,10,13H,8H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile?
(3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile has a molecular weight of 276.17 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-3-phenylpropanenitrile is sourced from PubChem (CID 53381301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).