4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine

C12H24F3N — CID 153298564

IUPAC4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine
SMILESCC(C)[C@H](NCCCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H24F3N/c1-9(2)10(12(13,14)15)16-8-6-7-11(3,4)5/h9-10,16H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyYAJKMDWYLHCDPI-JTQLQIEISA-N
MW239.32 g/mol
LogP3.99
Rot. Bonds5

About 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine

4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine (PubChem CID 153298564) has the molecular formula C12H24F3N and a molecular weight of 239.32 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine
PubChem CID153298564
Molecular FormulaC12H24F3N
Molecular Weight239.32 g/mol
Exact Mass239.19
IUPAC Name4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine
SMILESCC(C)[C@H](NCCCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H24F3N/c1-9(2)10(12(13,14)15)16-8-6-7-11(3,4)5/h9-10,16H,6-8H2,1-5H3/t10-/m0/s1
InChIKeyYAJKMDWYLHCDPI-JTQLQIEISA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine?
The IUPAC name of 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine (CID 153298564) is 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine.
What is the SMILES notation for 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine?
The canonical SMILES for 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine is CC(C)[C@H](NCCCC(C)(C)C)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine?
The InChIKey is YAJKMDWYLHCDPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24F3N/c1-9(2)10(12(13,14)15)16-8-6-7-11(3,4)5/h9-10,16H,6-8H2,1-5H3/t10-/m0/s1.
What are the key properties of 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine?
4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine has a molecular weight of 239.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]pentan-1-amine is sourced from PubChem (CID 153298564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).