3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid

C12H13ClF3NO2 — CID 114067315

IUPAC3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCC(C)N(CC(F)(F)F)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-7(2)17(6-12(14,15)16)10-8(11(18)19)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyDDAYVLWEIXYMOP-UHFFFAOYSA-N
MW295.69 g/mol
LogP3.82
Rot. Bonds4

About 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid

3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid (PubChem CID 114067315) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
PubChem CID114067315
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Name3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
SMILESCC(C)N(CC(F)(F)F)c1c(Cl)cccc1C(=O)O
InChIInChI=1S/C12H13ClF3NO2/c1-7(2)17(6-12(14,15)16)10-8(11(18)19)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyDDAYVLWEIXYMOP-UHFFFAOYSA-N
XLogP3.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The IUPAC name of 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid (CID 114067315) is 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid is CC(C)N(CC(F)(F)F)c1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
The InChIKey is DDAYVLWEIXYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/c1-7(2)17(6-12(14,15)16)10-8(11(18)19)4-3-5-9(10)13/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid?
3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid has a molecular weight of 295.69 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid is sourced from PubChem (CID 114067315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).