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

C17H17F3N2O2 — CID 54412549

IUPAC4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(CCCCCOc2ccc(C#N)cc2C(F)(F)F)on1
InChIInChI=1S/C17H17F3N2O2/c1-12-9-14(24-22-12)5-3-2-4-8-23-16-7-6-13(11-21)10-15(16)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3
InChIKeyVVDNMQJYCJZHPS-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.67
Rot. Bonds7

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

4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 54412549) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
PubChem CID54412549
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile
SMILESCc1cc(CCCCCOc2ccc(C#N)cc2C(F)(F)F)on1
InChIInChI=1S/C17H17F3N2O2/c1-12-9-14(24-22-12)5-3-2-4-8-23-16-7-6-13(11-21)10-15(16)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3
InChIKeyVVDNMQJYCJZHPS-UHFFFAOYSA-N
XLogP4.67
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.67
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-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile (CID 54412549) is 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile is Cc1cc(CCCCCOc2ccc(C#N)cc2C(F)(F)F)on1.
What is the InChIKey of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VVDNMQJYCJZHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-12-9-14(24-22-12)5-3-2-4-8-23-16-7-6-13(11-21)10-15(16)17(18,19)20/h6-7,9-10H,2-5,8H2,1H3.
What are the key properties of 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile?
4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 338.33 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54412549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).