1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one

C8H12F3NO — CID 82534998

IUPAC1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one
SMILESO=C(CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h1-6H2
InChIKeyRXTFBOMTEOXFIU-UHFFFAOYSA-N
MW195.18 g/mol
LogP1.60
Rot. Bonds3

About 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one

1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one (PubChem CID 82534998) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one
PubChem CID82534998
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one
SMILESO=C(CCN1CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h1-6H2
InChIKeyRXTFBOMTEOXFIU-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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N-[2-(azocan-1-yl)ethyl]-2,2,2-trifluoroacetamide
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4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-3-one
CID 62968608
4,4-dimethyl-1-(4-methyl-1,4-diazepan-1-yl)pentan-3-one
CID 62624586
hydrazine;3-piperidin-1-ylpropanoic acid
CID 161275938
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
3-piperidin-1-ylpropanoyl chloride;hydrochloride
CID 87714675
5-pyrrolidin-1-yl-3-(trifluoromethyl)pentanoic acid
CID 82534866
N-methyl-3-pyrrolidin-1-ylpropanamide
CID 20700879
4,4,4-trifluoro-1-[4-(4,4,4-trifluoro-3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione
CID 122439246
1-(1,1-dioxo-1,4-thiazepan-4-yl)-4,4-dimethylpentan-3-one
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1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one (CID 82534998) is 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one is O=C(CCN1CCCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one?
The InChIKey is RXTFBOMTEOXFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO/c9-8(10,11)7(13)3-6-12-4-1-2-5-12/h1-6H2.
What are the key properties of 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one?
1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one has a molecular weight of 195.18 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 82534998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).