2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16ClF3N2O2 — CID 21073440

IUPAC2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(OCCCCOCc2ccccc2)nc1Cl
InChIInChI=1S/C18H16ClF3N2O2/c19-17-14(11-23)15(18(20,21)22)10-16(24-17)26-9-5-4-8-25-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyOGUDUGMESGHEHC-UHFFFAOYSA-N
MW384.79 g/mol
LogP5.00
Rot. Bonds8

About 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 21073440) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID21073440
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(OCCCCOCc2ccccc2)nc1Cl
InChIInChI=1S/C18H16ClF3N2O2/c19-17-14(11-23)15(18(20,21)22)10-16(24-17)26-9-5-4-8-25-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2
InChIKeyOGUDUGMESGHEHC-UHFFFAOYSA-N
XLogP5.00
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.79
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 21073440) is 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(OCCCCOCc2ccccc2)nc1Cl.
What is the InChIKey of 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OGUDUGMESGHEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2/c19-17-14(11-23)15(18(20,21)22)10-16(24-17)26-9-5-4-8-25-12-13-6-2-1-3-7-13/h1-3,6-7,10H,4-5,8-9,12H2.
What are the key properties of 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 384.79 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-phenylmethoxybutoxy)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 21073440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).