2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine

C18H19ClFNO2 — CID 54291502

IUPAC2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
SMILESCC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyRXUZBBZGSICCCJ-UHFFFAOYSA-N
MW335.81 g/mol
LogP5.47
Rot. Bonds7

About 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine

2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine (PubChem CID 54291502) has the molecular formula C18H19ClFNO2 and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine.

Molecular Properties

Compound Name2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
PubChem CID54291502
Molecular FormulaC18H19ClFNO2
Molecular Weight335.81 g/mol
Exact Mass335.11
IUPAC Name2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine
SMILESCC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1
InChIInChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3
InChIKeyRXUZBBZGSICCCJ-UHFFFAOYSA-N
XLogP5.47
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3,3-difluoro-2-methyl-2-(4-propoxyphenyl)propoxy]methyl]-6-phenoxypyridine
CID 70458775
2-ethyl-6-phenoxypyridine
CID 19828151
2-phenoxy-6-(propan-2-yloxymethyl)pyridine
CID 154321381
3-[(6-phenoxy-2-pyridinyl)oxy]phenol
CID 58250419
(6-phenoxy-2-pyridinyl)methyl 2-(4-chlorophenyl)-3-methylbutanimidate
CID 20571401
2-phenoxy-6-(6-phenoxy-2-pyridinyl)pyridine
CID 10735915
2-phenoxy-6-(3-phenylpropyl)pyridine
CID 59649755
(6-phenoxy-2-pyridinyl)methyl-triphenylphosphanium bromide
CID 21282155
2-tert-butyl-6-(2,2,2-trifluoroethoxymethyl)pyridine
CID 20709426
2-amino-3-methyl-5-(6-phenoxy-2-pyridinyl)pentanoic acid
CID 57138403
1-[4-[(6-methoxy-2-pyridinyl)methoxy]phenyl]propan-1-one
CID 63984310
2-phenoxy-6-(1,1,2,2-tetrafluoroethoxy)pyridine
CID 87974377

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The IUPAC name of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine (CID 54291502) is 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine.
What is the SMILES notation for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The canonical SMILES for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine is CC(C)(C=C(F)Cl)COCc1cccc(Oc2ccccc2)n1.
What is the InChIKey of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
The InChIKey is RXUZBBZGSICCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO2/c1-18(2,11-16(19)20)13-22-12-14-7-6-10-17(21-14)23-15-8-4-3-5-9-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine?
2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine has a molecular weight of 335.81 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-4-fluoro-2,2-dimethylbut-3-enoxy)methyl]-6-phenoxypyridine is sourced from PubChem (CID 54291502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).