butan-2-yl 2-amino-5-(trifluoromethyl)benzoate

C12H14F3NO2 — CID 66270108

IUPACbutan-2-yl 2-amino-5-(trifluoromethyl)benzoate
SMILESCCC(C)OC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H14F3NO2/c1-3-7(2)18-11(17)9-6-8(12(13,14)15)4-5-10(9)16/h4-7H,3,16H2,1-2H3
InChIKeyDRNPCRDPCUXBJY-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.24
Rot. Bonds3

About butan-2-yl 2-amino-5-(trifluoromethyl)benzoate

butan-2-yl 2-amino-5-(trifluoromethyl)benzoate (PubChem CID 66270108) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is butan-2-yl 2-amino-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-5-(trifluoromethyl)benzoate
PubChem CID66270108
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Namebutan-2-yl 2-amino-5-(trifluoromethyl)benzoate
SMILESCCC(C)OC(=O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H14F3NO2/c1-3-7(2)18-11(17)9-6-8(12(13,14)15)4-5-10(9)16/h4-7H,3,16H2,1-2H3
InChIKeyDRNPCRDPCUXBJY-UHFFFAOYSA-N
XLogP3.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.24
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

propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
2-amino-N-(2-ethylbutyl)-5-(trifluoromethyl)benzamide
CID 115738184
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115987269
4-methylpentan-2-yl 2-amino-5-bromobenzoate
CID 63540447
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
1-ethoxypropan-2-yl 2-amino-5-bromobenzoate
CID 103489075
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
CID 19387396
butan-2-yl 3-(trifluoromethyl)benzoate;butan-2-yl 3,3,3-trifluoropropanoate;methyl hypofluorite
CID 91285515
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-5-(trifluoromethyl)benzoate?
The IUPAC name of butan-2-yl 2-amino-5-(trifluoromethyl)benzoate (CID 66270108) is butan-2-yl 2-amino-5-(trifluoromethyl)benzoate.
What is the SMILES notation for butan-2-yl 2-amino-5-(trifluoromethyl)benzoate?
The canonical SMILES for butan-2-yl 2-amino-5-(trifluoromethyl)benzoate is CCC(C)OC(=O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of butan-2-yl 2-amino-5-(trifluoromethyl)benzoate?
The InChIKey is DRNPCRDPCUXBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-7(2)18-11(17)9-6-8(12(13,14)15)4-5-10(9)16/h4-7H,3,16H2,1-2H3.
What are the key properties of butan-2-yl 2-amino-5-(trifluoromethyl)benzoate?
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate has a molecular weight of 261.24 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 66270108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).