difluoromethyl 2-amino-5-methylbenzoate

C9H9F2NO2 — CID 65456591

IUPACdifluoromethyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC(F)F)c1
InChIInChI=1S/C9H9F2NO2/c1-5-2-3-7(12)6(4-5)8(13)14-9(10)11/h2-4,9H,12H2,1H3
InChIKeyZQTGMFHHCWUBSW-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.96
Rot. Bonds2

About difluoromethyl 2-amino-5-methylbenzoate

difluoromethyl 2-amino-5-methylbenzoate (PubChem CID 65456591) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is difluoromethyl 2-amino-5-methylbenzoate.

Molecular Properties

Compound Namedifluoromethyl 2-amino-5-methylbenzoate
PubChem CID65456591
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Namedifluoromethyl 2-amino-5-methylbenzoate
SMILESCc1ccc(N)c(C(=O)OC(F)F)c1
InChIInChI=1S/C9H9F2NO2/c1-5-2-3-7(12)6(4-5)8(13)14-9(10)11/h2-4,9H,12H2,1H3
InChIKeyZQTGMFHHCWUBSW-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.96
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

iodo 2-amino-5-methylbenzoate
CID 174945201
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
[1-(dimethylamino)-1-oxopropan-2-yl] 2-amino-5-methylbenzoate
CID 60768575
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
propan-2-yl 2-amino-5-(2,2-difluoroethoxy)benzoate
CID 79778503
2-amino-N-methoxy-5-methylbenzamide
CID 64974828
decyl 2-amino-5-methylbenzoate
CID 65455832
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
1-(2-amino-5-methylphenyl)prop-2-yn-1-one
CID 116581366

Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-amino-5-methylbenzoate?
The IUPAC name of difluoromethyl 2-amino-5-methylbenzoate (CID 65456591) is difluoromethyl 2-amino-5-methylbenzoate.
What is the SMILES notation for difluoromethyl 2-amino-5-methylbenzoate?
The canonical SMILES for difluoromethyl 2-amino-5-methylbenzoate is Cc1ccc(N)c(C(=O)OC(F)F)c1.
What is the InChIKey of difluoromethyl 2-amino-5-methylbenzoate?
The InChIKey is ZQTGMFHHCWUBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-5-2-3-7(12)6(4-5)8(13)14-9(10)11/h2-4,9H,12H2,1H3.
What are the key properties of difluoromethyl 2-amino-5-methylbenzoate?
difluoromethyl 2-amino-5-methylbenzoate has a molecular weight of 201.17 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-amino-5-methylbenzoate is sourced from PubChem (CID 65456591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).