pentan-2-yl 3-amino-2,4,5-trifluorobenzoate

C12H14F3NO2 — CID 139669198

IUPACpentan-2-yl 3-amino-2,4,5-trifluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(F)c(N)c1F
InChIInChI=1S/C12H14F3NO2/c1-3-4-6(2)18-12(17)7-5-8(13)10(15)11(16)9(7)14/h5-6H,3-4,16H2,1-2H3
InChIKeyVDWAZKYAZDGLBV-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.03
Rot. Bonds4

About pentan-2-yl 3-amino-2,4,5-trifluorobenzoate

pentan-2-yl 3-amino-2,4,5-trifluorobenzoate (PubChem CID 139669198) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is pentan-2-yl 3-amino-2,4,5-trifluorobenzoate.

Molecular Properties

Compound Namepentan-2-yl 3-amino-2,4,5-trifluorobenzoate
PubChem CID139669198
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namepentan-2-yl 3-amino-2,4,5-trifluorobenzoate
SMILESCCCC(C)OC(=O)c1cc(F)c(F)c(N)c1F
InChIInChI=1S/C12H14F3NO2/c1-3-4-6(2)18-12(17)7-5-8(13)10(15)11(16)9(7)14/h5-6H,3-4,16H2,1-2H3
InChIKeyVDWAZKYAZDGLBV-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-aminobenzoate
CID 11400
Propan-2-yl 4-aminobenzoate
CID 87470
tert-Butyl-3-aminobenzoate
CID 2737408
Benzoic acid, 3-amino-, methyl ester
CID 78274
Metacaine
CID 13454
Methyl 3-amino-4-methylbenzoate
CID 337778
Isopropyl anthranilate
CID 87499
Ethyl 4-fluoro-3-nitrobenzoate
CID 21277355
Ethyl 3-hydrazinylbenzoate
CID 21701845
Methyl 5-amino-2,4-difluorobenzoate
CID 22110105
Ethyl 3-isocyanatobenzoate
CID 589806
3-Amino-2-methylbenzoic acid methyl ester
CID 3801025

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-amino-2,4,5-trifluorobenzoate?
The IUPAC name of pentan-2-yl 3-amino-2,4,5-trifluorobenzoate (CID 139669198) is pentan-2-yl 3-amino-2,4,5-trifluorobenzoate.
What is the SMILES notation for pentan-2-yl 3-amino-2,4,5-trifluorobenzoate?
The canonical SMILES for pentan-2-yl 3-amino-2,4,5-trifluorobenzoate is CCCC(C)OC(=O)c1cc(F)c(F)c(N)c1F.
What is the InChIKey of pentan-2-yl 3-amino-2,4,5-trifluorobenzoate?
The InChIKey is VDWAZKYAZDGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-4-6(2)18-12(17)7-5-8(13)10(15)11(16)9(7)14/h5-6H,3-4,16H2,1-2H3.
What are the key properties of pentan-2-yl 3-amino-2,4,5-trifluorobenzoate?
pentan-2-yl 3-amino-2,4,5-trifluorobenzoate has a molecular weight of 261.24 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-amino-2,4,5-trifluorobenzoate is sourced from PubChem (CID 139669198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).