7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one

C12H10Cl2F3NO — CID 146161487

IUPAC7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(CCl)c2cc(C(F)(F)F)cc(Cl)c21
InChIInChI=1S/C12H10Cl2F3NO/c1-11(5-13)7-3-6(12(15,16)17)4-8(14)9(7)18(2)10(11)19/h3-4H,5H2,1-2H3
InChIKeyKMSKJWVFVPFFRY-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.83
Rot. Bonds1

About 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one

7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one (PubChem CID 146161487) has the molecular formula C12H10Cl2F3NO and a molecular weight of 312.12 g/mol. Its IUPAC name is 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
PubChem CID146161487
Molecular FormulaC12H10Cl2F3NO
Molecular Weight312.12 g/mol
Exact Mass311.01
IUPAC Name7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one
SMILESCN1C(=O)C(C)(CCl)c2cc(C(F)(F)F)cc(Cl)c21
InChIInChI=1S/C12H10Cl2F3NO/c1-11(5-13)7-3-6(12(15,16)17)4-8(14)9(7)18(2)10(11)19/h3-4H,5H2,1-2H3
InChIKeyKMSKJWVFVPFFRY-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The IUPAC name of 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one (CID 146161487) is 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The canonical SMILES for 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one is CN1C(=O)C(C)(CCl)c2cc(C(F)(F)F)cc(Cl)c21.
What is the InChIKey of 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
The InChIKey is KMSKJWVFVPFFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3NO/c1-11(5-13)7-3-6(12(15,16)17)4-8(14)9(7)18(2)10(11)19/h3-4H,5H2,1-2H3.
What are the key properties of 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one?
7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one has a molecular weight of 312.12 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(chloromethyl)-1,3-dimethyl-5-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 146161487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).