4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

C17H15ClF2N2OS — CID 159005634

IUPAC4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2N2OS/c1-11-14(17(19,20)12-3-5-13(18)6-4-12)15(21-2)16(24-11)22-7-9-23-10-8-22/h3-6H,7-10H2,1H3
InChIKeyFIIKXVZNSAHKHW-UHFFFAOYSA-N
MW368.84 g/mol
LogP5.24
Rot. Bonds3

About 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (PubChem CID 159005634) has the molecular formula C17H15ClF2N2OS and a molecular weight of 368.84 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
PubChem CID159005634
Molecular FormulaC17H15ClF2N2OS
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2N2OS/c1-11-14(17(19,20)12-3-5-13(18)6-4-12)15(21-2)16(24-11)22-7-9-23-10-8-22/h3-6H,7-10H2,1H3
InChIKeyFIIKXVZNSAHKHW-UHFFFAOYSA-N
XLogP5.24
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.84
LogP ≤ 55.24
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-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (CID 159005634) is 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The InChIKey is FIIKXVZNSAHKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2OS/c1-11-14(17(19,20)12-3-5-13(18)6-4-12)15(21-2)16(24-11)22-7-9-23-10-8-22/h3-6H,7-10H2,1H3.
What are the key properties of 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine has a molecular weight of 368.84 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-difluoromethyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is sourced from PubChem (CID 159005634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).