methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride

C17H17ClF4N2O2 — CID 170438032

IUPACmethyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(F)cc1CCN.Cl
InChIInChI=1S/C17H16F4N2O2.ClH/c1-25-16(24)13-9-11(17(19,20)21)2-4-15(13)23-14-5-3-12(18)8-10(14)6-7-22;/h2-5,8-9,23H,6-7,22H2,1H3;1H
InChIKeyYBVOGHCMBZZPAI-UHFFFAOYSA-N
MW392.78 g/mol
LogP4.30
Rot. Bonds5

About methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride

methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride (PubChem CID 170438032) has the molecular formula C17H17ClF4N2O2 and a molecular weight of 392.78 g/mol. Its IUPAC name is methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
PubChem CID170438032
Molecular FormulaC17H17ClF4N2O2
Molecular Weight392.78 g/mol
Exact Mass392.09
IUPAC Namemethyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(F)cc1CCN.Cl
InChIInChI=1S/C17H16F4N2O2.ClH/c1-25-16(24)13-9-11(17(19,20)21)2-4-15(13)23-14-5-3-12(18)8-10(14)6-7-22;/h2-5,8-9,23H,6-7,22H2,1H3;1H
InChIKeyYBVOGHCMBZZPAI-UHFFFAOYSA-N
XLogP4.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
methyl 5-(4-fluoro-2-prop-2-enylanilino)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 170612072
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 2-[[1-(hydroxymethyl)cyclopropyl]amino]-5-(trifluoromethyl)benzoate
CID 166085936
2-(2-aminoethyl)-4-fluoro-N-(2-fluorophenyl)aniline
CID 82296258
CID 170612051
CID 170612051
2-(2-aminoethyl)-4-fluoro-N-(2-methylphenyl)aniline
CID 82294339
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-(trifluoromethyl)benzoic acid
CID 170437979
methyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61306024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride?
The IUPAC name of methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride (CID 170438032) is methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride is COC(=O)c1cc(C(F)(F)F)ccc1Nc1ccc(F)cc1CCN.Cl.
What is the InChIKey of methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride?
The InChIKey is YBVOGHCMBZZPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O2.ClH/c1-25-16(24)13-9-11(17(19,20)21)2-4-15(13)23-14-5-3-12(18)8-10(14)6-7-22;/h2-5,8-9,23H,6-7,22H2,1H3;1H.
What are the key properties of methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride?
methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride has a molecular weight of 392.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride is sourced from PubChem (CID 170438032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).