4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine

C15H30F2N2 — CID 170265963

IUPAC4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine
SMILESCC[C@@H](C)CNCCC(C)C[C@H]1CC(F)(F)CN1C
InChIInChI=1S/C15H30F2N2/c1-5-12(2)10-18-7-6-13(3)8-14-9-15(16,17)11-19(14)4/h12-14,18H,5-11H2,1-4H3/t12-,13?,14+/m1/s1
InChIKeyDKYADICWXQUASV-YIOYIWSBSA-N
MW276.41 g/mol
LogP3.38
Rot. Bonds8

About 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine

4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine (PubChem CID 170265963) has the molecular formula C15H30F2N2 and a molecular weight of 276.41 g/mol. Its IUPAC name is 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine.

Molecular Properties

Compound Name4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine
PubChem CID170265963
Molecular FormulaC15H30F2N2
Molecular Weight276.41 g/mol
Exact Mass276.24
IUPAC Name4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine
SMILESCC[C@@H](C)CNCCC(C)C[C@H]1CC(F)(F)CN1C
InChIInChI=1S/C15H30F2N2/c1-5-12(2)10-18-7-6-13(3)8-14-9-15(16,17)11-19(14)4/h12-14,18H,5-11H2,1-4H3/t12-,13?,14+/m1/s1
InChIKeyDKYADICWXQUASV-YIOYIWSBSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine?
The IUPAC name of 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine (CID 170265963) is 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine.
What is the SMILES notation for 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine?
The canonical SMILES for 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine is CC[C@@H](C)CNCCC(C)C[C@H]1CC(F)(F)CN1C.
What is the InChIKey of 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine?
The InChIKey is DKYADICWXQUASV-YIOYIWSBSA-N. The full InChI is InChI=1S/C15H30F2N2/c1-5-12(2)10-18-7-6-13(3)8-14-9-15(16,17)11-19(14)4/h12-14,18H,5-11H2,1-4H3/t12-,13?,14+/m1/s1.
What are the key properties of 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine?
4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-3-methyl-N-[(2R)-2-methylbutyl]butan-1-amine is sourced from PubChem (CID 170265963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).