ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate

C12H17F2NO2 — CID 143307075

IUPACethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
SMILESCC.COC(=O)c1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C10H11F2NO2.C2H6/c1-10(11,12)6-3-4-7(8(13)5-6)9(14)15-2;1-2/h3-5H,13H2,1-2H3;1-2H3
InChIKeyCNEYDEQMCCJIQW-UHFFFAOYSA-N
MW245.27 g/mol
LogP3.19
Rot. Bonds2

About ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate

ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate (PubChem CID 143307075) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
PubChem CID143307075
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Nameethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
SMILESCC.COC(=O)c1ccc(C(C)(F)F)cc1N
InChIInChI=1S/C10H11F2NO2.C2H6/c1-10(11,12)6-3-4-7(8(13)5-6)9(14)15-2;1-2/h3-5H,13H2,1-2H3;1-2H3
InChIKeyCNEYDEQMCCJIQW-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 53.19
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

methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
2-amino-4-(trifluoromethyl)benzohydrazide;ethane
CID 145124989
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
1-(2-amino-4-tert-butylphenyl)propan-1-one
CID 23265761
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 2-amino-4-propanoylbenzoate
CID 134648502

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate?
The IUPAC name of ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate (CID 143307075) is ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate?
The canonical SMILES for ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate is CC.COC(=O)c1ccc(C(C)(F)F)cc1N.
What is the InChIKey of ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate?
The InChIKey is CNEYDEQMCCJIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2.C2H6/c1-10(11,12)6-3-4-7(8(13)5-6)9(14)15-2;1-2/h3-5H,13H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate?
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate has a molecular weight of 245.27 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate is sourced from PubChem (CID 143307075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).