[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide

C7H11BF3O- — CID 176722661

IUPAC[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide
SMILESCCCC(=O)[C@@H]1C[C@H]1[B-](F)(F)F
InChIInChI=1S/C7H11BF3O/c1-2-3-7(12)5-4-6(5)8(9,10)11/h5-6H,2-4H2,1H3/q-1/t5-,6-/m1/s1
InChIKeyAHAWGFXKBVIRPH-PHDIDXHHSA-N
MW178.97 g/mol
LogP2.59
Rot. Bonds4

About [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide

[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide (PubChem CID 176722661) has the molecular formula C7H11BF3O- and a molecular weight of 178.97 g/mol. Its IUPAC name is [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide.

Molecular Properties

Compound Name[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide
PubChem CID176722661
Molecular FormulaC7H11BF3O-
Molecular Weight178.97 g/mol
Exact Mass179.09
IUPAC Name[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide
SMILESCCCC(=O)[C@@H]1C[C@H]1[B-](F)(F)F
InChIInChI=1S/C7H11BF3O/c1-2-3-7(12)5-4-6(5)8(9,10)11/h5-6H,2-4H2,1H3/q-1/t5-,6-/m1/s1
InChIKeyAHAWGFXKBVIRPH-PHDIDXHHSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylcyclobutyl)butan-1-one
CID 131107277
1-[(1S,2S)-2-(2-hydroxypropan-2-yl)cyclopropyl]butan-1-one
CID 53388736
trans-ethyl (1R,2R)-2-butanoylcyclopropane-1-carboxylate
CID 122666743
1-(2,5-dimethyloxolan-3-yl)butan-1-one
CID 130785463
1-(4-butanoylcyclohexyl)butan-1-one
CID 21294983
(1R)-2-hexanoylcyclobutane-1-carbonyl fluoride
CID 155467999
1-[(1S,2R)-2-aminocyclopentyl]butan-1-one
CID 178190862
1-(2-methylcyclopropyl)hexan-1-one
CID 65420379
1-(3-aminocyclobutyl)butan-1-one
CID 116917645
1-(4-hydroxycyclohexyl)butan-1-one
CID 116920125
1-(2-adamantyl)butan-1-one
CID 114962265
1-[(1R,2R)-2-methylcyclopropyl]dodecan-1-one
CID 134964567

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide?
The IUPAC name of [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide (CID 176722661) is [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide.
What is the SMILES notation for [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide?
The canonical SMILES for [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide is CCCC(=O)[C@@H]1C[C@H]1[B-](F)(F)F.
What is the InChIKey of [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide?
The InChIKey is AHAWGFXKBVIRPH-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H11BF3O/c1-2-3-7(12)5-4-6(5)8(9,10)11/h5-6H,2-4H2,1H3/q-1/t5-,6-/m1/s1.
What are the key properties of [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide?
[(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide has a molecular weight of 178.97 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-butanoylcyclopropyl]-trifluoroboranuide is sourced from PubChem (CID 176722661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).