4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

C17H16ClFN2OS — CID 159522529

IUPAC4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2OS/c1-11-13(9-12-3-4-14(18)15(19)10-12)16(20-2)17(23-11)21-5-7-22-8-6-21/h3-4,10H,5-9H2,1H3
InChIKeyWBZGGHXNKBFNIT-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.83
Rot. Bonds3

About 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (PubChem CID 159522529) has the molecular formula C17H16ClFN2OS and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
PubChem CID159522529
Molecular FormulaC17H16ClFN2OS
Molecular Weight350.85 g/mol
Exact Mass350.07
IUPAC Name4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H16ClFN2OS/c1-11-13(9-12-3-4-14(18)15(19)10-12)16(20-2)17(23-11)21-5-7-22-8-6-21/h3-4,10H,5-9H2,1H3
InChIKeyWBZGGHXNKBFNIT-UHFFFAOYSA-N
XLogP4.83
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (CID 159522529) is 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The InChIKey is WBZGGHXNKBFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2OS/c1-11-13(9-12-3-4-14(18)15(19)10-12)16(20-2)17(23-11)21-5-7-22-8-6-21/h3-4,10H,5-9H2,1H3.
What are the key properties of 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine has a molecular weight of 350.85 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-fluorophenyl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is sourced from PubChem (CID 159522529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).