4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid

C15H18F3NO2 — CID 79361520

IUPAC4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1(C)C
InChIInChI=1S/C15H18F3NO2/c1-13(2)12(14(13,3)4)19-8-5-6-9(11(20)21)10(7-8)15(16,17)18/h5-7,12,19H,1-4H3,(H,20,21)
InChIKeyZYXGOMZUFRDXBH-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.25
Rot. Bonds3

About 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid

4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 79361520) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
PubChem CID79361520
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid
SMILESCC1(C)C(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1(C)C
InChIInChI=1S/C15H18F3NO2/c1-13(2)12(14(13,3)4)19-8-5-6-9(11(20)21)10(7-8)15(16,17)18/h5-7,12,19H,1-4H3,(H,20,21)
InChIKeyZYXGOMZUFRDXBH-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115485537
4-(cyclohexylamino)-2-(trifluoromethyl)benzoic acid
CID 62711963
4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 82737217
4-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709766
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
5-[(3,3-dimethylcyclopentyl)amino]-2-(trifluoromethyl)benzoic acid
CID 114541248
4-(4-methoxybutan-2-ylamino)-2-(trifluoromethyl)benzoic acid
CID 64605960
4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-(trifluoromethyl)benzoic acid
CID 62711723
4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid (CID 79361520) is 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid is CC1(C)C(Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1(C)C.
What is the InChIKey of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is ZYXGOMZUFRDXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-13(2)12(14(13,3)4)19-8-5-6-9(11(20)21)10(7-8)15(16,17)18/h5-7,12,19H,1-4H3,(H,20,21).
What are the key properties of 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid?
4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 301.31 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,3,3-tetramethylcyclopropyl)amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 79361520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).