(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine

C12H22F3NO — CID 162730744

IUPAC(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine
SMILESCC(C)C1C[C@H](OCCCC(F)(F)F)CN1C
InChIInChI=1S/C12H22F3NO/c1-9(2)11-7-10(8-16(11)3)17-6-4-5-12(13,14)15/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyKJSSHAVSLWKHCG-VUWPPUDQSA-N
MW253.31 g/mol
LogP3.07
Rot. Bonds5

About (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine

(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine (PubChem CID 162730744) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine.

Molecular Properties

Compound Name(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine
PubChem CID162730744
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine
SMILESCC(C)C1C[C@H](OCCCC(F)(F)F)CN1C
InChIInChI=1S/C12H22F3NO/c1-9(2)11-7-10(8-16(11)3)17-6-4-5-12(13,14)15/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1
InChIKeyKJSSHAVSLWKHCG-VUWPPUDQSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine?
The IUPAC name of (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine (CID 162730744) is (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine.
What is the SMILES notation for (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine?
The canonical SMILES for (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine is CC(C)C1C[C@H](OCCCC(F)(F)F)CN1C.
What is the InChIKey of (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine?
The InChIKey is KJSSHAVSLWKHCG-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-9(2)11-7-10(8-16(11)3)17-6-4-5-12(13,14)15/h9-11H,4-8H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine?
(4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine has a molecular weight of 253.31 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-2-propan-2-yl-4-(4,4,4-trifluorobutoxy)pyrrolidine is sourced from PubChem (CID 162730744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).