2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine

C17H26FNO3S — CID 130335767

IUPAC2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC(C)C)ccc1F
InChIInChI=1S/C17H26FNO3S/c1-6-16(19)17(4,5)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3/b19-16+
InChIKeyRVLAUAICQADDFF-KNTRCKAVSA-N
MW343.46 g/mol
LogP3.98
Rot. Bonds8

About 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine

2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine (PubChem CID 130335767) has the molecular formula C17H26FNO3S and a molecular weight of 343.46 g/mol. Its IUPAC name is 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine.

Molecular Properties

Compound Name2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine
PubChem CID130335767
Molecular FormulaC17H26FNO3S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC Name2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine
SMILES[H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC(C)C)ccc1F
InChIInChI=1S/C17H26FNO3S/c1-6-16(19)17(4,5)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3/b19-16+
InChIKeyRVLAUAICQADDFF-KNTRCKAVSA-N
XLogP3.98
TPSA67.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The IUPAC name of 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine (CID 130335767) is 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine.
What is the SMILES notation for 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The canonical SMILES for 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine is [H]/N=C(\CC)C(C)(C)S(=O)(=O)Cc1cc(OCC(C)C)ccc1F.
What is the InChIKey of 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
The InChIKey is RVLAUAICQADDFF-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H26FNO3S/c1-6-16(19)17(4,5)23(20,21)11-13-9-14(7-8-15(13)18)22-10-12(2)3/h7-9,12,19H,6,10-11H2,1-5H3/b19-16+.
What are the key properties of 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine?
2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine has a molecular weight of 343.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-5-(2-methylpropoxy)phenyl]methylsulfonyl]-2-methylpentan-3-imine is sourced from PubChem (CID 130335767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).