methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate

C15H18F3NO3 — CID 141413028

IUPACmethyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1N(C)C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c1-19(11-5-7-22-8-6-11)13-4-3-10(15(16,17)18)9-12(13)14(20)21-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHHPYKFIAXDXHGP-UHFFFAOYSA-N
MW317.31 g/mol
LogP3.11
Rot. Bonds3

About methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate

methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate (PubChem CID 141413028) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
PubChem CID141413028
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1N(C)C1CCOCC1
InChIInChI=1S/C15H18F3NO3/c1-19(11-5-7-22-8-6-11)13-4-3-10(15(16,17)18)9-12(13)14(20)21-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyHHPYKFIAXDXHGP-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate (CID 141413028) is methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1N(C)C1CCOCC1.
What is the InChIKey of methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate?
The InChIKey is HHPYKFIAXDXHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-19(11-5-7-22-8-6-11)13-4-3-10(15(16,17)18)9-12(13)14(20)21-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate?
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate has a molecular weight of 317.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 141413028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).