2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid

C14H16F3NO3 — CID 114630005

IUPAC2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1(C)C(O)CC1Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-13(2)10(6-11(13)19)18-9-4-3-7(14(15,16)17)5-8(9)12(20)21/h3-5,10-11,18-19H,6H2,1-2H3,(H,20,21)
InChIKeyDVGJKXINTDWCFJ-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.97
Rot. Bonds3

About 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid

2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 114630005) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
PubChem CID114630005
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1(C)C(O)CC1Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C14H16F3NO3/c1-13(2)10(6-11(13)19)18-9-4-3-7(14(15,16)17)5-8(9)12(20)21/h3-5,10-11,18-19H,6H2,1-2H3,(H,20,21)
InChIKeyDVGJKXINTDWCFJ-UHFFFAOYSA-N
XLogP2.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methylcyclopropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62710809
2-[(2,2-dimethylcyclopentyl)amino]-5-(trifluoromethyl)benzoic acid
CID 79870871
2-[(4-methylcyclohexyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63510359
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4-methoxybenzoic acid
CID 114631791
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
2-(methylsulfamoylamino)-5-(trifluoromethyl)benzoic acid
CID 114806531
2-(methylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 22268814
2-[(2-hydroxy-2-methylpropyl)amino]-5-(trifluoromethyl)benzoic acid
CID 114093515
2-(2-methylpropanoylamino)-5-(trifluoromethyl)benzoic acid
CID 66270088
2-(butan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 62711635
2-(pentan-2-ylamino)-5-(trifluoromethyl)benzoic acid
CID 63510340
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid (CID 114630005) is 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid is CC1(C)C(O)CC1Nc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is DVGJKXINTDWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2)10(6-11(13)19)18-9-4-3-7(14(15,16)17)5-8(9)12(20)21/h3-5,10-11,18-19H,6H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid?
2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 114630005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).