4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol

C6H9ClF3NO3 — CID 88638581

IUPAC4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol
SMILESCC(C)(O)C(C(Cl)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H9ClF3NO3/c1-5(2,12)4(11(13)14)3(7)6(8,9)10/h3-4,12H,1-2H3
InChIKeyVFVCHPGKWHYAPZ-UHFFFAOYSA-N
MW235.59 g/mol
LogP1.57
Rot. Bonds3

About 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol

4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol (PubChem CID 88638581) has the molecular formula C6H9ClF3NO3 and a molecular weight of 235.59 g/mol. Its IUPAC name is 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol.

Molecular Properties

Compound Name4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol
PubChem CID88638581
Molecular FormulaC6H9ClF3NO3
Molecular Weight235.59 g/mol
Exact Mass235.02
IUPAC Name4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol
SMILESCC(C)(O)C(C(Cl)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H9ClF3NO3/c1-5(2,12)4(11(13)14)3(7)6(8,9)10/h3-4,12H,1-2H3
InChIKeyVFVCHPGKWHYAPZ-UHFFFAOYSA-N
XLogP1.57
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.59
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 19069852
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CID 22757342
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
2-chloro-2-fluoro-1-nitropropane
CID 12921665
2-nitropropane-1,1,2-triol
CID 174858439
3,3,4-trifluoro-2,2,4-trimethylpentanoyl chloride
CID 129140711
2-fluoro-1,2,2-trinitroethanol
CID 87384308
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
2-methyl-3-(nitromethyl)but-3-en-2-ol
CID 57356142
4-methyl-4-nitropentan-2-ol
CID 12028005
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CID 14699127

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol?
The IUPAC name of 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol (CID 88638581) is 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol.
What is the SMILES notation for 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol?
The canonical SMILES for 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol is CC(C)(O)C(C(Cl)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol?
The InChIKey is VFVCHPGKWHYAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO3/c1-5(2,12)4(11(13)14)3(7)6(8,9)10/h3-4,12H,1-2H3.
What are the key properties of 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol?
4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol has a molecular weight of 235.59 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,5,5-trifluoro-2-methyl-3-nitropentan-2-ol is sourced from PubChem (CID 88638581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).