methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate

C17H22F3NO4 — CID 59164515

IUPACmethyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CCCOC2CCCCO2)c(C(F)(F)F)cc1N
InChIInChI=1S/C17H22F3NO4/c1-23-16(22)12-9-11(13(10-14(12)21)17(18,19)20)5-4-8-25-15-6-2-3-7-24-15/h9-10,15H,2-8,21H2,1H3
InChIKeyBTDLIFPYSQRQCM-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate

methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate (PubChem CID 59164515) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
PubChem CID59164515
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Namemethyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CCCOC2CCCCO2)c(C(F)(F)F)cc1N
InChIInChI=1S/C17H22F3NO4/c1-23-16(22)12-9-11(13(10-14(12)21)17(18,19)20)5-4-8-25-15-6-2-3-7-24-15/h9-10,15H,2-8,21H2,1H3
InChIKeyBTDLIFPYSQRQCM-UHFFFAOYSA-N
XLogP3.55
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
CID 10022678
4-(oxan-2-yloxymethyl)-3-(trifluoromethyl)aniline
CID 91433320
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
methyl 4-bromo-2-methyl-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 90411719
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
[4-[3-(oxan-2-yloxy)propyl]-3-pyridinyl] 2,6-dimethoxybenzoate
CID 139902641
methyl 3,5-bis[3-[[3,5-bis[3-(oxan-2-yloxy)propoxy]benzoyl]amino]propoxy]benzoate
CID 10677722
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
CID 126674175
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate (CID 59164515) is methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate is COC(=O)c1cc(CCCOC2CCCCO2)c(C(F)(F)F)cc1N.
What is the InChIKey of methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate?
The InChIKey is BTDLIFPYSQRQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-23-16(22)12-9-11(13(10-14(12)21)17(18,19)20)5-4-8-25-15-6-2-3-7-24-15/h9-10,15H,2-8,21H2,1H3.
What are the key properties of methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate?
methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate has a molecular weight of 361.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 59164515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).