2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride

C11H4ClF6NO — CID 18476333

IUPAC2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride
SMILESO=C(Cl)c1c(C(F)(F)F)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C11H4ClF6NO/c12-9(20)7-5-3-4(10(13,14)15)1-2-6(5)19-8(7)11(16,17)18/h1-3,19H
InChIKeyMENPFFJSLNDMTI-UHFFFAOYSA-N
MW315.60 g/mol
LogP4.58
Rot. Bonds1

About 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride

2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride (PubChem CID 18476333) has the molecular formula C11H4ClF6NO and a molecular weight of 315.60 g/mol. Its IUPAC name is 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride.

Molecular Properties

Compound Name2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride
PubChem CID18476333
Molecular FormulaC11H4ClF6NO
Molecular Weight315.60 g/mol
Exact Mass314.99
IUPAC Name2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride
SMILESO=C(Cl)c1c(C(F)(F)F)[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C11H4ClF6NO/c12-9(20)7-5-3-4(10(13,14)15)1-2-6(5)19-8(7)11(16,17)18/h1-3,19H
InChIKeyMENPFFJSLNDMTI-UHFFFAOYSA-N
XLogP4.58
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride?
The IUPAC name of 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride (CID 18476333) is 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride.
What is the SMILES notation for 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride?
The canonical SMILES for 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride is O=C(Cl)c1c(C(F)(F)F)[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride?
The InChIKey is MENPFFJSLNDMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4ClF6NO/c12-9(20)7-5-3-4(10(13,14)15)1-2-6(5)19-8(7)11(16,17)18/h1-3,19H.
What are the key properties of 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride?
2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride has a molecular weight of 315.60 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(trifluoromethyl)-1H-indole-3-carbonyl chloride is sourced from PubChem (CID 18476333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).