4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile

C15H13F3N2O2 — CID 19038288

IUPAC4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(CCCOc2ccc(C#N)cc2C(F)(F)F)on1
InChIInChI=1S/C15H13F3N2O2/c1-10-7-12(22-20-10)3-2-6-21-14-5-4-11(9-19)8-13(14)15(16,17)18/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKPNBGEKVOBNLDU-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.89
Rot. Bonds5

About 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile

4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 19038288) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID19038288
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Name4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(CCCOc2ccc(C#N)cc2C(F)(F)F)on1
InChIInChI=1S/C15H13F3N2O2/c1-10-7-12(22-20-10)3-2-6-21-14-5-4-11(9-19)8-13(14)15(16,17)18/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKPNBGEKVOBNLDU-UHFFFAOYSA-N
XLogP3.89
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile (CID 19038288) is 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile is Cc1cc(CCCOc2ccc(C#N)cc2C(F)(F)F)on1.
What is the InChIKey of 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is KPNBGEKVOBNLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-10-7-12(22-20-10)3-2-6-21-14-5-4-11(9-19)8-13(14)15(16,17)18/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile?
4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 310.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 19038288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).