tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate

C14H17ClF3NO2 — CID 67074412

IUPACtert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H17ClF3NO2/c1-13(2,3)21-12(20)6-7-19-9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8,19H,6-7H2,1-3H3
InChIKeyNJEBACVOTDPVFT-UHFFFAOYSA-N
MW323.74 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate

tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate (PubChem CID 67074412) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate
PubChem CID67074412
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Nametert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C14H17ClF3NO2/c1-13(2,3)21-12(20)6-7-19-9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8,19H,6-7H2,1-3H3
InChIKeyNJEBACVOTDPVFT-UHFFFAOYSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate (CID 67074412) is tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate is CC(C)(C)OC(=O)CCNc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is NJEBACVOTDPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO2/c1-13(2,3)21-12(20)6-7-19-9-4-5-10(11(15)8-9)14(16,17)18/h4-5,8,19H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate?
tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 323.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 67074412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).