2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid

C13H14F3NO4 — CID 15033884

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-7(10(18)19)5-4-6-8(9)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKeyVHIFRFRIKSJWAW-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.75
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid (PubChem CID 15033884) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
PubChem CID15033884
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)Nc1c(C(=O)O)cccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-7(10(18)19)5-4-6-8(9)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKeyVHIFRFRIKSJWAW-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;3-methoxy-2-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoic acid
CID 91202780
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 16774965
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
tert-butyl N-(2-amino-6-fluorophenyl)carbamate
CID 10082408
3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 2757215
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
3-[2-[3-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzoic acid
CID 139971127

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid (CID 15033884) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)Nc1c(C(=O)O)cccc1C(F)(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid?
The InChIKey is VHIFRFRIKSJWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-7(10(18)19)5-4-6-8(9)13(14,15)16/h4-6H,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid has a molecular weight of 305.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 15033884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).