2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile

C18H17F3N2O — CID 67446419

IUPAC2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(CC#N)cn1
InChIInChI=1S/C18H17F3N2O/c1-24-10-4-6-13-5-2-3-7-15(13)17-11-16(18(19,20)21)14(8-9-22)12-23-17/h2-3,5,7,11-12H,4,6,8,10H2,1H3
InChIKeyMYUQAQSZGLYCIQ-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.41
Rot. Bonds6

About 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 67446419) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID67446419
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(CC#N)cn1
InChIInChI=1S/C18H17F3N2O/c1-24-10-4-6-13-5-2-3-7-15(13)17-11-16(18(19,20)21)14(8-9-22)12-23-17/h2-3,5,7,11-12H,4,6,8,10H2,1H3
InChIKeyMYUQAQSZGLYCIQ-UHFFFAOYSA-N
XLogP4.41
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 67446419) is 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is COCCCc1ccccc1-c1cc(C(F)(F)F)c(CC#N)cn1.
What is the InChIKey of 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is MYUQAQSZGLYCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-24-10-4-6-13-5-2-3-7-15(13)17-11-16(18(19,20)21)14(8-9-22)12-23-17/h2-3,5,7,11-12H,4,6,8,10H2,1H3.
What are the key properties of 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 334.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 67446419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).