ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate

C12H16F3NO2 — CID 144894473

IUPACethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cc(C)c1N
InChIInChI=1S/C10H10F3NO2.C2H6/c1-5-3-6(10(11,12)13)4-7(8(5)14)9(15)16-2;1-2/h3-4H,14H2,1-2H3;1-2H3
InChIKeyRUCOTMXTLDKKDO-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.41
Rot. Bonds1

About ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate

ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate (PubChem CID 144894473) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
PubChem CID144894473
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Nameethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)cc(C)c1N
InChIInChI=1S/C10H10F3NO2.C2H6/c1-5-3-6(10(11,12)13)4-7(8(5)14)9(15)16-2;1-2/h3-4H,14H2,1-2H3;1-2H3
InChIKeyRUCOTMXTLDKKDO-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-5-(trifluoromethyl)benzoic acid
CID 122548214
1-[2-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 131296470
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
2,6-dimethyl-4-(trifluoromethyl)aniline;methane
CID 160577208
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
2-methoxy-6-methyl-4-(trifluoromethyl)aniline
CID 131484039
methyl 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 169133865

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate (CID 144894473) is ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate is CC.COC(=O)c1cc(C(F)(F)F)cc(C)c1N.
What is the InChIKey of ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is RUCOTMXTLDKKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2.C2H6/c1-5-3-6(10(11,12)13)4-7(8(5)14)9(15)16-2;1-2/h3-4H,14H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate?
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 263.26 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 144894473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).