3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one

C22H15F4NO — CID 88590904

IUPAC3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one
SMILES[C-]#[N+]C(CC(=O)c1ccc2cc(C)ccc2c1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4NO/c1-13-3-4-15-10-16(6-5-14(15)9-13)21(28)12-20(27-2)18-11-17(22(24,25)26)7-8-19(18)23/h3-11,20H,12H2,1H3
InChIKeyBLILGYQSYNTSTG-UHFFFAOYSA-N
MW385.36 g/mol
LogP6.54
Rot. Bonds4

About 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one

3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one (PubChem CID 88590904) has the molecular formula C22H15F4NO and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one
PubChem CID88590904
Molecular FormulaC22H15F4NO
Molecular Weight385.36 g/mol
Exact Mass385.11
IUPAC Name3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one
SMILES[C-]#[N+]C(CC(=O)c1ccc2cc(C)ccc2c1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H15F4NO/c1-13-3-4-15-10-16(6-5-14(15)9-13)21(28)12-20(27-2)18-11-17(22(24,25)26)7-8-19(18)23/h3-11,20H,12H2,1H3
InChIKeyBLILGYQSYNTSTG-UHFFFAOYSA-N
XLogP6.54
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one (CID 88590904) is 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one is [C-]#[N+]C(CC(=O)c1ccc2cc(C)ccc2c1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one?
The InChIKey is BLILGYQSYNTSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4NO/c1-13-3-4-15-10-16(6-5-14(15)9-13)21(28)12-20(27-2)18-11-17(22(24,25)26)7-8-19(18)23/h3-11,20H,12H2,1H3.
What are the key properties of 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one?
3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one has a molecular weight of 385.36 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-isocyano-1-(6-methylnaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 88590904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).