2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal

C7H9F3O3 — CID 153335860

IUPAC2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal
SMILESO=CC(O)(O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5(1-2-5)3-6(12,13)4-11/h4,12-13H,1-3H2
InChIKeyXTNWVHPMQQONOO-UHFFFAOYSA-N
MW198.14 g/mol
LogP0.60
Rot. Bonds3

About 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal

2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal (PubChem CID 153335860) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal.

Molecular Properties

Compound Name2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal
PubChem CID153335860
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal
SMILESO=CC(O)(O)CC1(C(F)(F)F)CC1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5(1-2-5)3-6(12,13)4-11/h4,12-13H,1-3H2
InChIKeyXTNWVHPMQQONOO-UHFFFAOYSA-N
XLogP0.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal?
The IUPAC name of 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal (CID 153335860) is 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal.
What is the SMILES notation for 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal?
The canonical SMILES for 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal is O=CC(O)(O)CC1(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal?
The InChIKey is XTNWVHPMQQONOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)5(1-2-5)3-6(12,13)4-11/h4,12-13H,1-3H2.
What are the key properties of 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal?
2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal has a molecular weight of 198.14 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-3-[1-(trifluoromethyl)cyclopropyl]propanal is sourced from PubChem (CID 153335860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).