4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile

C14H15F3N2O2 — CID 171848984

IUPAC4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile
SMILESCc1cc(NC2(C#N)CCOCC2)ccc1OC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-10-8-11(2-3-12(10)21-14(15,16)17)19-13(9-18)4-6-20-7-5-13/h2-3,8,19H,4-7H2,1H3
InChIKeyUNFOBUNFCTYTBV-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.38
Rot. Bonds3

About 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile

4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile (PubChem CID 171848984) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile
PubChem CID171848984
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile
SMILESCc1cc(NC2(C#N)CCOCC2)ccc1OC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-10-8-11(2-3-12(10)21-14(15,16)17)19-13(9-18)4-6-20-7-5-13/h2-3,8,19H,4-7H2,1H3
InChIKeyUNFOBUNFCTYTBV-UHFFFAOYSA-N
XLogP3.38
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile?
The IUPAC name of 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile (CID 171848984) is 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile is Cc1cc(NC2(C#N)CCOCC2)ccc1OC(F)(F)F.
What is the InChIKey of 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile?
The InChIKey is UNFOBUNFCTYTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-10-8-11(2-3-12(10)21-14(15,16)17)19-13(9-18)4-6-20-7-5-13/h2-3,8,19H,4-7H2,1H3.
What are the key properties of 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile?
4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile has a molecular weight of 300.28 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-(trifluoromethoxy)anilino]oxane-4-carbonitrile is sourced from PubChem (CID 171848984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).