2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole

C18H16ClF2NO — CID 21406744

IUPAC2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(Cc2ccc(-c3ccc(F)cc3F)c(Cl)c2)=N1
InChIInChI=1S/C18H16ClF2NO/c1-18(2)10-23-17(22-18)8-11-3-5-13(15(19)7-11)14-6-4-12(20)9-16(14)21/h3-7,9H,8,10H2,1-2H3
InChIKeyGNWKZXABHGZZOH-UHFFFAOYSA-N
MW335.78 g/mol
LogP5.03
Rot. Bonds3

About 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole

2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 21406744) has the molecular formula C18H16ClF2NO and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID21406744
Molecular FormulaC18H16ClF2NO
Molecular Weight335.78 g/mol
Exact Mass335.09
IUPAC Name2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(Cc2ccc(-c3ccc(F)cc3F)c(Cl)c2)=N1
InChIInChI=1S/C18H16ClF2NO/c1-18(2)10-23-17(22-18)8-11-3-5-13(15(19)7-11)14-6-4-12(20)9-16(14)21/h3-7,9H,8,10H2,1-2H3
InChIKeyGNWKZXABHGZZOH-UHFFFAOYSA-N
XLogP5.03
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.78
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-fluoro-4-phenylphenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
CID 20154043
2-[1-(2,2',4'-Trifluoro-4-biphenylyl)ethyl]-4,4-dimethyl-2-oxazoline
CID 21406752
4-(5-chloro-2-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728744
(4R)-4-(3-chloro-4-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728768
4-(3-chloro-4-fluorophenyl)-4-methyl-2-propyl-5H-1,3-oxazole
CID 143728780
[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
CID 143349383
2-[3-(2-chlorophenyl)-1-phenylpropyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101773030

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole (CID 21406744) is 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(Cc2ccc(-c3ccc(F)cc3F)c(Cl)c2)=N1.
What is the InChIKey of 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is GNWKZXABHGZZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO/c1-18(2)10-23-17(22-18)8-11-3-5-13(15(19)7-11)14-6-4-12(20)9-16(14)21/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 335.78 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-(2,4-difluorophenyl)phenyl]methyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 21406744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).