3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid

C9H15F3N2O2 — CID 173113648

IUPAC3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid
SMILESCCCC(C)C(=NNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O2/c1-3-4-6(2)7(8(15)16)14-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyOGVUOXILSQQTBJ-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.02
Rot. Bonds6

About 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid

3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid (PubChem CID 173113648) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid
PubChem CID173113648
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid
SMILESCCCC(C)C(=NNCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O2/c1-3-4-6(2)7(8(15)16)14-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,15,16)
InChIKeyOGVUOXILSQQTBJ-UHFFFAOYSA-N
XLogP2.02
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-(propan-2-ylideneamino)ethanamine
CID 13214202
3-(tert-butylamino)-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 58363651
2,2,3-trimethyl-N-[(E)-3-methylhexan-2-ylideneamino]pentan-1-amine
CID 146512903
(2R)-2-(methylamino)pentanoic acid
CID 15677248
1,1,1-trifluoro-4-methyl-2-(trifluoromethyl)heptan-3-one
CID 107891338
1-chloro-1,1-difluoro-3-methylhexan-2-one
CID 107896380
2-(2-methylpentan-3-ylamino)pentanoic acid
CID 65055510
CID 159174397
CID 159174397
(2R)-2-methylpentanoyl chloride
CID 7160703
(6S)-4,6-dimethylnonan-5-one
CID 177467625
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
(2R)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 102242630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid (CID 173113648) is 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid is CCCC(C)C(=NNCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid?
The InChIKey is OGVUOXILSQQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-3-4-6(2)7(8(15)16)14-13-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid?
3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid has a molecular weight of 240.22 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethylhydrazinylidene)hexanoic acid is sourced from PubChem (CID 173113648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).