1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane

C30H60F2N2O5 — CID 167569118

IUPAC1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane
SMILESCC.CC.CC.CC(F)(F)C(=O)CC1CCC1.C[C@@H](O)C(=O)N(C)C1CCC1.C[C@H](O)C(=O)N(C)C1CCC1
InChIInChI=1S/C8H12F2O.2C8H15NO2.3C2H6/c1-8(9,10)7(11)5-6-3-2-4-6;2*1-6(10)8(11)9(2)7-4-3-5-7;3*1-2/h6H,2-5H2,1H3;2*6-7,10H,3-5H2,1-2H3;3*1-2H3/t;2*6-;;;/m.10.../s1
InChIKeyFRBHOORJBNDRTD-CGOAGYBLSA-N
MW566.82 g/mol
LogP6.24
Rot. Bonds7

About 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane

1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane (PubChem CID 167569118) has the molecular formula C30H60F2N2O5 and a molecular weight of 566.82 g/mol. Its IUPAC name is 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane.

Molecular Properties

Compound Name1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane
PubChem CID167569118
Molecular FormulaC30H60F2N2O5
Molecular Weight566.82 g/mol
Exact Mass566.45
IUPAC Name1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane
SMILESCC.CC.CC.CC(F)(F)C(=O)CC1CCC1.C[C@@H](O)C(=O)N(C)C1CCC1.C[C@H](O)C(=O)N(C)C1CCC1
InChIInChI=1S/C8H12F2O.2C8H15NO2.3C2H6/c1-8(9,10)7(11)5-6-3-2-4-6;2*1-6(10)8(11)9(2)7-4-3-5-7;3*1-2/h6H,2-5H2,1H3;2*6-7,10H,3-5H2,1-2H3;3*1-2H3/t;2*6-;;;/m.10.../s1
InChIKeyFRBHOORJBNDRTD-CGOAGYBLSA-N
XLogP6.24
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-cyclopentyl-N,3,3-trimethylbutanamide
CID 76893337
2-cyclobutyl-N-[4-(2-hydroxyethyl)cyclohexyl]-N-methylacetamide
CID 116817264
N-cyclopropyl-N-methyl-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 75502533
2-amino-N-cyclooctyl-N-methylpropanamide
CID 83630474
(2S)-2-hydroxy-N-methyl-N-(oxetan-3-yl)propanamide
CID 167208808
2-hydroxy-N-(3-hydroxycyclobutyl)-N-methylpropanamide
CID 126991101
2-ethyl-N-[4-(2-hydroxyethyl)cyclohexyl]-N-methylbutanamide
CID 115270396
1-cyclopentyl-3-hydroxybutan-2-one
CID 103451317
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796
3-chloro-N-cyclopropyl-N,2-dimethylpropanamide
CID 62729219
2-bromo-N-cyclohexyl-N-methylpropanamide
CID 82110244
3-amino-1-cyclobutyl-3-cyclopropylbutan-2-one
CID 116558426

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane?
The IUPAC name of 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane (CID 167569118) is 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane.
What is the SMILES notation for 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane?
The canonical SMILES for 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane is CC.CC.CC.CC(F)(F)C(=O)CC1CCC1.C[C@@H](O)C(=O)N(C)C1CCC1.C[C@H](O)C(=O)N(C)C1CCC1.
What is the InChIKey of 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane?
The InChIKey is FRBHOORJBNDRTD-CGOAGYBLSA-N. The full InChI is InChI=1S/C8H12F2O.2C8H15NO2.3C2H6/c1-8(9,10)7(11)5-6-3-2-4-6;2*1-6(10)8(11)9(2)7-4-3-5-7;3*1-2/h6H,2-5H2,1H3;2*6-7,10H,3-5H2,1-2H3;3*1-2H3/t;2*6-;;;/m.10.../s1.
What are the key properties of 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane?
1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane has a molecular weight of 566.82 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3,3-difluorobutan-2-one;(2R)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;(2S)-N-cyclobutyl-2-hydroxy-N-methylpropanamide;ethane is sourced from PubChem (CID 167569118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).