2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid

C13H16ClF3N2O2 — CID 155588010

IUPAC2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid
SMILESC[C@@H](Cc1c(C(F)(F)F)ccc(C(=O)O)c1Cl)NN(C)C
InChIInChI=1S/C13H16ClF3N2O2/c1-7(18-19(2)3)6-9-10(13(15,16)17)5-4-8(11(9)14)12(20)21/h4-5,7,18H,6H2,1-3H3,(H,20,21)/t7-/m0/s1
InChIKeyOEMJFQFIDRPTDL-ZETCQYMHSA-N
MW324.73 g/mol
LogP3.05
Rot. Bonds5

About 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid

2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid (PubChem CID 155588010) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid
PubChem CID155588010
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid
SMILESC[C@@H](Cc1c(C(F)(F)F)ccc(C(=O)O)c1Cl)NN(C)C
InChIInChI=1S/C13H16ClF3N2O2/c1-7(18-19(2)3)6-9-10(13(15,16)17)5-4-8(11(9)14)12(20)21/h4-5,7,18H,6H2,1-3H3,(H,20,21)/t7-/m0/s1
InChIKeyOEMJFQFIDRPTDL-ZETCQYMHSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid (CID 155588010) is 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid is C[C@@H](Cc1c(C(F)(F)F)ccc(C(=O)O)c1Cl)NN(C)C.
What is the InChIKey of 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid?
The InChIKey is OEMJFQFIDRPTDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-7(18-19(2)3)6-9-10(13(15,16)17)5-4-8(11(9)14)12(20)21/h4-5,7,18H,6H2,1-3H3,(H,20,21)/t7-/m0/s1.
What are the key properties of 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid?
2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid has a molecular weight of 324.73 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2S)-2-(2,2-dimethylhydrazinyl)propyl]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 155588010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).