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

C12H14F3NO3 — CID 113326564

IUPACmethyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)8-3-4-10(9(16)7-8)19-6-2-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3
InChIKeyCULWYVWLAHDVIM-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.78
Rot. Bonds5

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

methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 113326564) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID113326564
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(F)(F)F)c(N)c1
InChIInChI=1S/C12H14F3NO3/c1-18-11(17)8-3-4-10(9(16)7-8)19-6-2-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3
InChIKeyCULWYVWLAHDVIM-UHFFFAOYSA-N
XLogP2.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
methyl 3-amino-4-propoxybenzoate
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CID 61305621
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
methyl 3-amino-4-[(4-chloro-2-fluorophenyl)methoxy]benzoate
CID 114850858
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 4-amino-3-nonoxybenzoate
CID 43380216

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate (CID 113326564) is methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate is COC(=O)c1ccc(OCCCC(F)(F)F)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is CULWYVWLAHDVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-18-11(17)8-3-4-10(9(16)7-8)19-6-2-5-12(13,14)15/h3-4,7H,2,5-6,16H2,1H3.
What are the key properties of methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate?
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 277.24 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 113326564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).