1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone

C14H21F4NO2 — CID 128988432

IUPAC1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(F)(F)F)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H21F4NO2/c15-11-6-12(8-20)19(7-11)13(21)5-9-1-3-10(4-2-9)14(16,17)18/h9-12,20H,1-8H2/t9?,10?,11-,12-/m0/s1
InChIKeyUUEIOUQQWMKXTP-QQFIATSDSA-N
MW311.32 g/mol
LogP2.68
Rot. Bonds3

About 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone

1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 128988432) has the molecular formula C14H21F4NO2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID128988432
Molecular FormulaC14H21F4NO2
Molecular Weight311.32 g/mol
Exact Mass311.15
IUPAC Name1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
SMILESO=C(CC1CCC(C(F)(F)F)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C14H21F4NO2/c15-11-6-12(8-20)19(7-11)13(21)5-9-1-3-10(4-2-9)14(16,17)18/h9-12,20H,1-8H2/t9?,10?,11-,12-/m0/s1
InChIKeyUUEIOUQQWMKXTP-QQFIATSDSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone (CID 128988432) is 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone is O=C(CC1CCC(C(F)(F)F)CC1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is UUEIOUQQWMKXTP-QQFIATSDSA-N. The full InChI is InChI=1S/C14H21F4NO2/c15-11-6-12(8-20)19(7-11)13(21)5-9-1-3-10(4-2-9)14(16,17)18/h9-12,20H,1-8H2/t9?,10?,11-,12-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone?
1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 311.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 128988432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).