[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol

C13H25F2NO — CID 153377388

IUPAC[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol
SMILESCC(C)C(N1CC(F)(F)CC1CO)C(C)(C)C
InChIInChI=1S/C13H25F2NO/c1-9(2)11(12(3,4)5)16-8-13(14,15)6-10(16)7-17/h9-11,17H,6-8H2,1-5H3
InChIKeyIISHGUOUQPPDFU-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.76
Rot. Bonds3

About [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol

[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol (PubChem CID 153377388) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol
PubChem CID153377388
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC Name[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol
SMILESCC(C)C(N1CC(F)(F)CC1CO)C(C)(C)C
InChIInChI=1S/C13H25F2NO/c1-9(2)11(12(3,4)5)16-8-13(14,15)6-10(16)7-17/h9-11,17H,6-8H2,1-5H3
InChIKeyIISHGUOUQPPDFU-UHFFFAOYSA-N
XLogP2.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(2,2-Dimethylpropyl)pyrrolidin-2-yl]methanol
CID 13425763
[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol
CID 60002546
1-[(2R)-2-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-ol
CID 67851644
(1S)-2,2,2-trifluoro-1-[(2S)-1-[(3-propan-2-ylcyclobutyl)methyl]pyrrolidin-2-yl]ethanol
CID 68067721
[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanol
CID 72207988
[(2R)-4,4-Difluoro-1-methyl-pyrrolidin-2-yl]methanol
CID 72619538
(1-Tert-butyl-4-fluoropyrrolidin-2-yl)methanol
CID 77284419
[(2S)-1-ethyl-4,4-difluoropyrrolidin-2-yl]methanol
CID 118669648
(2-Ethyl-4,4-difluoro-1-methylpyrrolidin-2-yl)methanol
CID 123449239
(1-Ethyl-4,4-difluoropyrrolidin-2-yl)methanol
CID 126989719
(4-Fluoro-1-propan-2-ylpyrrolidin-2-yl)methanol
CID 126997673
[(2S,4S)-4-fluoro-1-(2-methylpropyl)pyrrolidin-2-yl]methanol
CID 127004508

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol?
The IUPAC name of [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol (CID 153377388) is [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol is CC(C)C(N1CC(F)(F)CC1CO)C(C)(C)C.
What is the InChIKey of [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol?
The InChIKey is IISHGUOUQPPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-9(2)11(12(3,4)5)16-8-13(14,15)6-10(16)7-17/h9-11,17H,6-8H2,1-5H3.
What are the key properties of [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol?
[4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol has a molecular weight of 249.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-(2,2,4-trimethylpentan-3-yl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 153377388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).