5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole

C21H17F4NO2 — CID 141180501

IUPAC5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole
SMILESCc1cccc(OCc2c(-c3c(F)cccc3C(F)(F)F)noc2C2CC2)c1
InChIInChI=1S/C21H17F4NO2/c1-12-4-2-5-14(10-12)27-11-15-19(26-28-20(15)13-8-9-13)18-16(21(23,24)25)6-3-7-17(18)22/h2-7,10,13H,8-9,11H2,1H3
InChIKeyFKLMRWQWBQXKHK-UHFFFAOYSA-N
MW391.36 g/mol
LogP6.26
Rot. Bonds5

About 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole

5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole (PubChem CID 141180501) has the molecular formula C21H17F4NO2 and a molecular weight of 391.36 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole
PubChem CID141180501
Molecular FormulaC21H17F4NO2
Molecular Weight391.36 g/mol
Exact Mass391.12
IUPAC Name5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole
SMILESCc1cccc(OCc2c(-c3c(F)cccc3C(F)(F)F)noc2C2CC2)c1
InChIInChI=1S/C21H17F4NO2/c1-12-4-2-5-14(10-12)27-11-15-19(26-28-20(15)13-8-9-13)18-16(21(23,24)25)6-3-7-17(18)22/h2-7,10,13H,8-9,11H2,1H3
InChIKeyFKLMRWQWBQXKHK-UHFFFAOYSA-N
XLogP6.26
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.36
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazole
CID 155223675
5-cyclopropyl-3-(2,6-difluorophenyl)-4-methyl-1,2-oxazole
CID 134400414
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-5-methylbenzoic acid
CID 135358886
5-cyclopropyl-4-[(2,5-dichlorophenoxy)methyl]-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 152548386
carbon dioxide;4-[[3-chloro-4-[2-(3,5-dimethylphenyl)cyclopropyl]phenoxy]methyl]-5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole
CID 161244579
4-[(3-methylphenoxy)methyl]-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 141180512
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488191
3-[2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]ethynyl]-2-fluorobenzoic acid
CID 135358732
2-[(6R)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-6-methyl-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylic acid
CID 130282269
tert-butyl (1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174228769

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole (CID 141180501) is 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole is Cc1cccc(OCc2c(-c3c(F)cccc3C(F)(F)F)noc2C2CC2)c1.
What is the InChIKey of 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole?
The InChIKey is FKLMRWQWBQXKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO2/c1-12-4-2-5-14(10-12)27-11-15-19(26-28-20(15)13-8-9-13)18-16(21(23,24)25)6-3-7-17(18)22/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole?
5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole has a molecular weight of 391.36 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(3-methylphenoxy)methyl]-1,2-oxazole is sourced from PubChem (CID 141180501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).