2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile

C19H18ClF3N2O — CID 134600687

IUPAC2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
SMILESCc1c(Cl)cc(C(C)C#N)c(OC(C)C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H18ClF3N2O/c1-10(2)26-18-14(11(3)8-24)7-15(20)12(4)17(18)13-5-6-16(25-9-13)19(21,22)23/h5-7,9-11H,1-4H3
InChIKeyZMSIRHIRCQALFU-UHFFFAOYSA-N
MW382.81 g/mol
LogP6.14
Rot. Bonds4

About 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile

2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile (PubChem CID 134600687) has the molecular formula C19H18ClF3N2O and a molecular weight of 382.81 g/mol. Its IUPAC name is 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
PubChem CID134600687
Molecular FormulaC19H18ClF3N2O
Molecular Weight382.81 g/mol
Exact Mass382.11
IUPAC Name2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile
SMILESCc1c(Cl)cc(C(C)C#N)c(OC(C)C)c1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H18ClF3N2O/c1-10(2)26-18-14(11(3)8-24)7-15(20)12(4)17(18)13-5-6-16(25-9-13)19(21,22)23/h5-7,9-11H,1-4H3
InChIKeyZMSIRHIRCQALFU-UHFFFAOYSA-N
XLogP6.14
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.81
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The IUPAC name of 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile (CID 134600687) is 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile.
What is the SMILES notation for 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The canonical SMILES for 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile is Cc1c(Cl)cc(C(C)C#N)c(OC(C)C)c1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
The InChIKey is ZMSIRHIRCQALFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O/c1-10(2)26-18-14(11(3)8-24)7-15(20)12(4)17(18)13-5-6-16(25-9-13)19(21,22)23/h5-7,9-11H,1-4H3.
What are the key properties of 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile?
2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile has a molecular weight of 382.81 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-methyl-2-propan-2-yloxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanenitrile is sourced from PubChem (CID 134600687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).