methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate

C11H13F3N2O2 — CID 63227606

IUPACmethyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
SMILESCOC(=O)c1ccc(NCCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H13F3N2O2/c1-18-10(17)7-2-3-9(8(15)6-7)16-5-4-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3
InChIKeyURZDEWCUEGXWIV-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.42
Rot. Bonds4

About methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate

methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate (PubChem CID 63227606) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
PubChem CID63227606
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Namemethyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
SMILESCOC(=O)c1ccc(NCCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H13F3N2O2/c1-18-10(17)7-2-3-9(8(15)6-7)16-5-4-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3
InChIKeyURZDEWCUEGXWIV-UHFFFAOYSA-N
XLogP2.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[(5-methylfuran-2-yl)methylamino]benzoate
CID 62525114
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 3-amino-4-[2-(triazol-1-yl)ethylamino]benzoate
CID 113413205
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate?
The IUPAC name of methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate (CID 63227606) is methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate is COC(=O)c1ccc(NCCC(F)(F)F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate?
The InChIKey is URZDEWCUEGXWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-18-10(17)7-2-3-9(8(15)6-7)16-5-4-11(12,13)14/h2-3,6,16H,4-5,15H2,1H3.
What are the key properties of methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate?
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate has a molecular weight of 262.23 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate is sourced from PubChem (CID 63227606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).