methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate

C13H14F3NO3 — CID 166085936

IUPACmethyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1NC1(CO)CC1
InChIInChI=1S/C13H14F3NO3/c1-20-11(19)9-6-8(13(14,15)16)2-3-10(9)17-12(7-18)4-5-12/h2-3,6,17-18H,4-5,7H2,1H3
InChIKeyJSPHXMBZSUSLTR-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.43
Rot. Bonds4

About methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate

methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate (PubChem CID 166085936) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
PubChem CID166085936
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namemethyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1NC1(CO)CC1
InChIInChI=1S/C13H14F3NO3/c1-20-11(19)9-6-8(13(14,15)16)2-3-10(9)17-12(7-18)4-5-12/h2-3,6,17-18H,4-5,7H2,1H3
InChIKeyJSPHXMBZSUSLTR-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 4-(trifluoromethyl)-2-(trifluoromethylsulfanylamino)benzoate
CID 142297622
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
[1-[4-(trifluoromethyl)anilino]cyclohexyl]methanol
CID 62649108
methyl 2-[(1-benzylindol-5-yl)amino]-5-(trifluoromethyl)benzoate
CID 90152875
2-hydrazinyl-N-(1-methylcyclopropyl)-5-(trifluoromethyl)benzamide
CID 113486012
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate (CID 166085936) is methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate is COC(=O)c1cc(C(F)(F)F)ccc1NC1(CO)CC1.
What is the InChIKey of methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate?
The InChIKey is JSPHXMBZSUSLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-11(19)9-6-8(13(14,15)16)2-3-10(9)17-12(7-18)4-5-12/h2-3,6,17-18H,4-5,7H2,1H3.
What are the key properties of methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate?
methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate has a molecular weight of 289.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 166085936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).