2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile

C18H16ClF3N2O — CID 134600934

IUPAC2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
SMILESCCOc1c(C(C)C#N)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O/c1-4-25-17-14(10(2)7-23)6-15(19)11(3)16(17)12-5-13(9-24-8-12)18(20,21)22/h5-6,8-10H,4H2,1-3H3
InChIKeySUXOFRNZVUPLLJ-UHFFFAOYSA-N
MW368.79 g/mol
LogP5.76
Rot. Bonds4

About 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile

2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile (PubChem CID 134600934) has the molecular formula C18H16ClF3N2O and a molecular weight of 368.79 g/mol. Its IUPAC name is 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
PubChem CID134600934
Molecular FormulaC18H16ClF3N2O
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Name2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
SMILESCCOc1c(C(C)C#N)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O/c1-4-25-17-14(10(2)7-23)6-15(19)11(3)16(17)12-5-13(9-24-8-12)18(20,21)22/h5-6,8-10H,4H2,1-3H3
InChIKeySUXOFRNZVUPLLJ-UHFFFAOYSA-N
XLogP5.76
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.79
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The IUPAC name of 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile (CID 134600934) is 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile.
What is the SMILES notation for 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The canonical SMILES for 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile is CCOc1c(C(C)C#N)cc(Cl)c(C)c1-c1cncc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The InChIKey is SUXOFRNZVUPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O/c1-4-25-17-14(10(2)7-23)6-15(19)11(3)16(17)12-5-13(9-24-8-12)18(20,21)22/h5-6,8-10H,4H2,1-3H3.
What are the key properties of 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile has a molecular weight of 368.79 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-ethoxy-4-methyl-3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile is sourced from PubChem (CID 134600934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).