2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile

C14H8ClF3N2O — CID 119011409

IUPAC2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(Cl)ncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8ClF3N2O/c15-13-7-10(5-6-19)12(8-20-13)9-1-3-11(4-2-9)21-14(16,17)18/h1-4,7-8H,5H2
InChIKeyBEJPDVCKNKOQBN-UHFFFAOYSA-N
MW312.68 g/mol
LogP4.37
Rot. Bonds3

About 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile

2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile (PubChem CID 119011409) has the molecular formula C14H8ClF3N2O and a molecular weight of 312.68 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
PubChem CID119011409
Molecular FormulaC14H8ClF3N2O
Molecular Weight312.68 g/mol
Exact Mass312.03
IUPAC Name2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(Cl)ncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H8ClF3N2O/c15-13-7-10(5-6-19)12(8-20-13)9-1-3-11(4-2-9)21-14(16,17)18/h1-4,7-8H,5H2
InChIKeyBEJPDVCKNKOQBN-UHFFFAOYSA-N
XLogP4.37
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile
CID 133094062
2-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]acetonitrile
CID 118806085
2-[4-chloro-3-[4-(trifluoromethoxy)phenyl]phenyl]acetonitrile
CID 134631021
2-[5-chloro-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094110
2-[2-methoxy-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]acetonitrile
CID 133094237
2-chloro-5-methoxy-4-[4-(trifluoromethoxy)phenyl]pyridine
CID 119023507
[2-amino-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methanol
CID 133086821
2-[3,6-bis[4-(trifluoromethoxy)phenyl]-2-pyridinyl]acetonitrile
CID 133094083
2-[5-phenyl-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133096208
2-[3-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134622062
2-(2,5-dichloro-4-pyridinyl)acetonitrile
CID 84770229
2-fluoro-4,5-bis[4-(trifluoromethoxy)phenyl]pyridine
CID 118829246

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile (CID 119011409) is 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile is N#CCc1cc(Cl)ncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile?
The InChIKey is BEJPDVCKNKOQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N2O/c15-13-7-10(5-6-19)12(8-20-13)9-1-3-11(4-2-9)21-14(16,17)18/h1-4,7-8H,5H2.
What are the key properties of 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile?
2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile has a molecular weight of 312.68 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]acetonitrile is sourced from PubChem (CID 119011409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).