1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one

C10H6F3NO — CID 88950111

IUPAC1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one
SMILES[C-]#[N+]CC(=O)Cc1c(F)ccc(F)c1F
InChIInChI=1S/C10H6F3NO/c1-14-5-6(15)4-7-8(11)2-3-9(12)10(7)13/h2-3H,4-5H2
InChIKeyJRPIJXMSKUUGOJ-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.13
Rot. Bonds3

About 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one

1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one (PubChem CID 88950111) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one
PubChem CID88950111
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one
SMILES[C-]#[N+]CC(=O)Cc1c(F)ccc(F)c1F
InChIInChI=1S/C10H6F3NO/c1-14-5-6(15)4-7-8(11)2-3-9(12)10(7)13/h2-3H,4-5H2
InChIKeyJRPIJXMSKUUGOJ-UHFFFAOYSA-N
XLogP2.13
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one?
The IUPAC name of 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one (CID 88950111) is 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one.
What is the SMILES notation for 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one?
The canonical SMILES for 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one is [C-]#[N+]CC(=O)Cc1c(F)ccc(F)c1F.
What is the InChIKey of 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one?
The InChIKey is JRPIJXMSKUUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c1-14-5-6(15)4-7-8(11)2-3-9(12)10(7)13/h2-3H,4-5H2.
What are the key properties of 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one?
1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one has a molecular weight of 213.16 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-(2,3,6-trifluorophenyl)propan-2-one is sourced from PubChem (CID 88950111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).