4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one

C16H16F3NO — CID 18414149

IUPAC4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one
SMILESCn1cc(C2CCC(=O)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H16F3NO/c1-20-9-14(10-2-5-12(21)6-3-10)13-8-11(16(17,18)19)4-7-15(13)20/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJKWXWPLIKQLFAQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.42
Rot. Bonds1

About 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one

4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one (PubChem CID 18414149) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one
PubChem CID18414149
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one
SMILESCn1cc(C2CCC(=O)CC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H16F3NO/c1-20-9-14(10-2-5-12(21)6-3-10)13-8-11(16(17,18)19)4-7-15(13)20/h4,7-10H,2-3,5-6H2,1H3
InChIKeyJKWXWPLIKQLFAQ-UHFFFAOYSA-N
XLogP4.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one?
The IUPAC name of 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one (CID 18414149) is 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one?
The canonical SMILES for 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one is Cn1cc(C2CCC(=O)CC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one?
The InChIKey is JKWXWPLIKQLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-20-9-14(10-2-5-12(21)6-3-10)13-8-11(16(17,18)19)4-7-15(13)20/h4,7-10H,2-3,5-6H2,1H3.
What are the key properties of 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one?
4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one has a molecular weight of 295.30 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-(trifluoromethyl)indol-3-yl]cyclohexan-1-one is sourced from PubChem (CID 18414149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).