2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile

C15H10ClF3N2O — CID 2746240

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H10ClF3N2O/c16-13-7-11(15(17,18)19)8-21-14(13)9-22-12-3-1-10(2-4-12)5-6-20/h1-4,7-8H,5,9H2
InChIKeyWHRXUFAXVUYLBQ-UHFFFAOYSA-N
MW326.71 g/mol
LogP4.40
Rot. Bonds4

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile (PubChem CID 2746240) has the molecular formula C15H10ClF3N2O and a molecular weight of 326.71 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile
PubChem CID2746240
Molecular FormulaC15H10ClF3N2O
Molecular Weight326.71 g/mol
Exact Mass326.04
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H10ClF3N2O/c16-13-7-11(15(17,18)19)8-21-14(13)9-22-12-3-1-10(2-4-12)5-6-20/h1-4,7-8H,5,9H2
InChIKeyWHRXUFAXVUYLBQ-UHFFFAOYSA-N
XLogP4.40
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile (CID 2746240) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile is N#CCc1ccc(OCc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile?
The InChIKey is WHRXUFAXVUYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O/c16-13-7-11(15(17,18)19)8-21-14(13)9-22-12-3-1-10(2-4-12)5-6-20/h1-4,7-8H,5,9H2.
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile has a molecular weight of 326.71 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]acetonitrile is sourced from PubChem (CID 2746240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).