4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

C21H18F2N2OS — CID 157334711

IUPAC4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H18F2N2OS/c1-14-18(19(24-2)20(27-14)25-9-11-26-12-10-25)21(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3
InChIKeyCNCLKTDPHOEVIX-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.74
Rot. Bonds3

About 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine

4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (PubChem CID 157334711) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
PubChem CID157334711
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H18F2N2OS/c1-14-18(19(24-2)20(27-14)25-9-11-26-12-10-25)21(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3
InChIKeyCNCLKTDPHOEVIX-UHFFFAOYSA-N
XLogP5.74
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.74
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-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The IUPAC name of 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine (CID 157334711) is 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine.
What is the SMILES notation for 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The canonical SMILES for 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is [C-]#[N+]c1c(N2CCOCC2)sc(C)c1C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
The InChIKey is CNCLKTDPHOEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c1-14-18(19(24-2)20(27-14)25-9-11-26-12-10-25)21(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3.
What are the key properties of 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine?
4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine has a molecular weight of 384.45 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine is sourced from PubChem (CID 157334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).