(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine

C10H19F2N — CID 166056880

IUPAC(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine
SMILESCN1CC(C(C)(C)C)[C@H](C(F)F)C1
InChIInChI=1S/C10H19F2N/c1-10(2,3)8-6-13(4)5-7(8)9(11)12/h7-9H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeySXGRFWGCGAVDRS-GVHYBUMESA-N
MW191.26 g/mol
LogP2.48
Rot. Bonds1

About (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine

(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine (PubChem CID 166056880) has the molecular formula C10H19F2N and a molecular weight of 191.26 g/mol. Its IUPAC name is (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine
PubChem CID166056880
Molecular FormulaC10H19F2N
Molecular Weight191.26 g/mol
Exact Mass191.15
IUPAC Name(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine
SMILESCN1CC(C(C)(C)C)[C@H](C(F)F)C1
InChIInChI=1S/C10H19F2N/c1-10(2,3)8-6-13(4)5-7(8)9(11)12/h7-9H,5-6H2,1-4H3/t7-,8?/m1/s1
InChIKeySXGRFWGCGAVDRS-GVHYBUMESA-N
XLogP2.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-(difluoromethyl)-3-methanidyl-1-methylpiperidine;ethane;nobelium
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1-tert-butyl-3-(difluoromethyl)piperidine
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(3R,4R,5S)-1-butyl-5-(difluoromethyl)piperidine-3,4-diol
CID 51356490
3-(2,2-difluoroethyl)-1-methylazetidine
CID 170595317
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
[(3R,4R)-1-methyl-4-(trifluoromethyl)pyrrolidin-3-yl]methanol
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CID 155261716

Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine?
The IUPAC name of (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine (CID 166056880) is (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine.
What is the SMILES notation for (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine?
The canonical SMILES for (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine is CN1CC(C(C)(C)C)[C@H](C(F)F)C1.
What is the InChIKey of (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine?
The InChIKey is SXGRFWGCGAVDRS-GVHYBUMESA-N. The full InChI is InChI=1S/C10H19F2N/c1-10(2,3)8-6-13(4)5-7(8)9(11)12/h7-9H,5-6H2,1-4H3/t7-,8?/m1/s1.
What are the key properties of (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine?
(4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine has a molecular weight of 191.26 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butyl-4-(difluoromethyl)-1-methylpyrrolidine is sourced from PubChem (CID 166056880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).