5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol

C6H10F3NO2 — CID 144673027

IUPAC5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol
SMILES[H]/N=C(\CO)CC(C)(O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-5(12,6(7,8)9)2-4(10)3-11/h10-12H,2-3H2,1H3/b10-4-
InChIKeyMFQHRDDMSKBRMZ-WMZJFQQLSA-N
MW185.14 g/mol
LogP0.70
Rot. Bonds3

About 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol

5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol (PubChem CID 144673027) has the molecular formula C6H10F3NO2 and a molecular weight of 185.14 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol.

Molecular Properties

Compound Name5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol
PubChem CID144673027
Molecular FormulaC6H10F3NO2
Molecular Weight185.14 g/mol
Exact Mass185.07
IUPAC Name5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol
SMILES[H]/N=C(\CO)CC(C)(O)C(F)(F)F
InChIInChI=1S/C6H10F3NO2/c1-5(12,6(7,8)9)2-4(10)3-11/h10-12H,2-3H2,1H3/b10-4-
InChIKeyMFQHRDDMSKBRMZ-WMZJFQQLSA-N
XLogP0.70
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol?
The IUPAC name of 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol (CID 144673027) is 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol.
What is the SMILES notation for 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol?
The canonical SMILES for 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol is [H]/N=C(\CO)CC(C)(O)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol?
The InChIKey is MFQHRDDMSKBRMZ-WMZJFQQLSA-N. The full InChI is InChI=1S/C6H10F3NO2/c1-5(12,6(7,8)9)2-4(10)3-11/h10-12H,2-3H2,1H3/b10-4-.
What are the key properties of 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol?
5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol has a molecular weight of 185.14 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-imino-4-methylpentane-1,4-diol is sourced from PubChem (CID 144673027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).