4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane

C26H50F2NP — CID 144526429

IUPAC4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane
SMILESCC.CCC(/C(=N/C)C(C)(F)F)[C@]1(C)C=CC(C)C1.CC[C@H]1CCCCC1P(C)C
InChIInChI=1S/C14H23F2N.C10H21P.C2H6/c1-6-11(12(17-5)14(4,15)16)13(3)8-7-10(2)9-13;1-4-9-7-5-6-8-10(9)11(2)3;1-2/h7-8,10-11H,6,9H2,1-5H3;9-10H,4-8H2,1-3H3;1-2H3/b17-12-;;/t10?,11?,13-;9-,10?;/m10./s1
InChIKeyAAWUQKCTVLNYEC-JJQHIGAJSA-N
MW445.66 g/mol
LogP9.06
Rot. Bonds6

About 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane

4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane (PubChem CID 144526429) has the molecular formula C26H50F2NP and a molecular weight of 445.66 g/mol. Its IUPAC name is 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane.

Molecular Properties

Compound Name4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane
PubChem CID144526429
Molecular FormulaC26H50F2NP
Molecular Weight445.66 g/mol
Exact Mass445.36
IUPAC Name4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane
SMILESCC.CCC(/C(=N/C)C(C)(F)F)[C@]1(C)C=CC(C)C1.CC[C@H]1CCCCC1P(C)C
InChIInChI=1S/C14H23F2N.C10H21P.C2H6/c1-6-11(12(17-5)14(4,15)16)13(3)8-7-10(2)9-13;1-4-9-7-5-6-8-10(9)11(2)3;1-2/h7-8,10-11H,6,9H2,1-5H3;9-10H,4-8H2,1-3H3;1-2H3/b17-12-;;/t10?,11?,13-;9-,10?;/m10./s1
InChIKeyAAWUQKCTVLNYEC-JJQHIGAJSA-N
XLogP9.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.66
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine
CID 144526431

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane?
The IUPAC name of 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane (CID 144526429) is 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane.
What is the SMILES notation for 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane?
The canonical SMILES for 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane is CC.CCC(/C(=N/C)C(C)(F)F)[C@]1(C)C=CC(C)C1.CC[C@H]1CCCCC1P(C)C.
What is the InChIKey of 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane?
The InChIKey is AAWUQKCTVLNYEC-JJQHIGAJSA-N. The full InChI is InChI=1S/C14H23F2N.C10H21P.C2H6/c1-6-11(12(17-5)14(4,15)16)13(3)8-7-10(2)9-13;1-4-9-7-5-6-8-10(9)11(2)3;1-2/h7-8,10-11H,6,9H2,1-5H3;9-10H,4-8H2,1-3H3;1-2H3/b17-12-;;/t10?,11?,13-;9-,10?;/m10./s1.
What are the key properties of 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane?
4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane has a molecular weight of 445.66 g/mol, XLogP of 9.06, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,4-dimethylcyclopent-2-en-1-yl]-2,2-difluoro-N-methylhexan-3-imine;ethane;[(2S)-2-ethylcyclohexyl]-dimethylphosphane is sourced from PubChem (CID 144526429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).