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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Related Compounds

2-[5-chloro-3-methyl-2-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]phenyl]pyridine
CID 71717705
3-[2-(4-Chloro-2,3-dimethylphenoxy)ethyl]-1-oxidopyridin-1-ium
CID 172450066
5-[2-(4-Chloronaphthalen-1-yl)oxyethyl]-2-methyl-1-oxidopyridin-1-ium
CID 172459598
(E)-3-[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766214
6-Chloro-2,3,4,5-tetrahydro-3-methyl-9-(4-pyridinylmethoxy)-1H-3-benzazepin
CID 19040653
3-Chloro-2-(4-cyano-3-(2-oxopropoxy)phenyl)-5-trifluoromethyl-pyridine
CID 18924595
3-Chloro-2-(4-cyano-3-methoxyphenyl)-5-trifluoromethylpyridine
CID 18924596
2-[[5-Chloro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-4-methyl-1-oxidopyridin-1-ium
CID 20402342
5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine
CID 42634417
2-butan-2-yloxy-5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]pyridine
CID 42634581
2-[2-Chloro-5-(trifluoromethoxy)phenyl]pyridine
CID 44248830
1-[[3-[1-[2-[4-Chloro-3-(trifluoromethyl)phenyl]pyrrol-1-yl]propoxy]phenyl]methyl]piperidine
CID 57261759

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).