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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Related Compounds

2-[methyl(oxolan-3-yl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 82738266
N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-N-methyloxan-4-amine
CID 43610591
methyl 2-[(4-hydroxycyclohexyl)-methylamino]benzoate
CID 117029658
2-[cyclopropyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43265029
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
3-[2-methoxycarbonyl-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 91162502
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 2-[acetyl-[2-methylsulfanyl-4-(trifluoromethyl)benzoyl]amino]-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoate
CID 167097298
3-amino-N-methyl-4-[methyl(oxan-4-yl)amino]benzamide
CID 82989264
1-[4-bromo-2-[methyl(oxan-4-yl)amino]phenyl]ethanone
CID 82967435
methyl 2-[acetyl-[2-ethylsulfonyl-4-(trifluoromethyl)benzoyl]amino]-5-(trifluoromethyl)benzoate
CID 167097312
methyl 5-amino-6-[methyl(oxan-4-yl)amino]pyridine-2-carboxylate
CID 114405553

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).