3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one

C12H21F2NO2 — CID 106492642

IUPAC3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one
SMILESCC(C)CCC(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO2/c1-8(2)4-5-9(3)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,4-7H2,1-3H3
InChIKeyPHZTWQMSGPRCTR-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.35
Rot. Bonds6

About 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one

3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one (PubChem CID 106492642) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one
PubChem CID106492642
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one
SMILESCC(C)CCC(C)NCC1CC(F)(F)C(=O)O1
InChIInChI=1S/C12H21F2NO2/c1-8(2)4-5-9(3)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,4-7H2,1-3H3
InChIKeyPHZTWQMSGPRCTR-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 165894465
tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 172626139
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)pyrrolidine-2-carboxylate
CID 176760385
butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate
CID 176760400
3,3-Difluoro-5-[[(1-methylcyclohexyl)methylamino]methyl]oxolan-2-one
CID 105653540
3,3-Difluoro-5-[[3-(2-methylpropoxy)propylamino]methyl]oxolan-2-one
CID 105677335
5-[[2-(Cyclopropylmethoxy)ethylamino]methyl]-3,3-difluorooxolan-2-one
CID 105678254
3,3-Difluoro-5-[(2,2,3-trimethylbutylamino)methyl]oxolan-2-one
CID 105694025
3,3-Difluoro-5-[[(1-methylcyclopropyl)methylamino]methyl]oxolan-2-one
CID 105694382
5-[[(1-Ethylcyclopropyl)methylamino]methyl]-3,3-difluorooxolan-2-one
CID 105694717
3,3-Difluoro-5-[[(2-methyloxan-4-yl)amino]methyl]oxolan-2-one
CID 105752498
3,3-Difluoro-5-[[(1-methylcyclobutyl)methylamino]methyl]oxolan-2-one
CID 105753071

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one?
The IUPAC name of 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one (CID 106492642) is 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one.
What is the SMILES notation for 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one?
The canonical SMILES for 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one is CC(C)CCC(C)NCC1CC(F)(F)C(=O)O1.
What is the InChIKey of 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one?
The InChIKey is PHZTWQMSGPRCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2/c1-8(2)4-5-9(3)15-7-10-6-12(13,14)11(16)17-10/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one?
3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one has a molecular weight of 249.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(5-methylhexan-2-ylamino)methyl]oxolan-2-one is sourced from PubChem (CID 106492642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).