1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole

C18H16F3NO — CID 117184553

IUPAC1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole
SMILESCc1cccc2c1c(COc1ccccc1C(F)(F)F)cn2C
InChIInChI=1S/C18H16F3NO/c1-12-6-5-8-15-17(12)13(10-22(15)2)11-23-16-9-4-3-7-14(16)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyRSBWHSAHCFFJDJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.08
Rot. Bonds3

About 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole

1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole (PubChem CID 117184553) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole.

Molecular Properties

Compound Name1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole
PubChem CID117184553
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole
SMILESCc1cccc2c1c(COc1ccccc1C(F)(F)F)cn2C
InChIInChI=1S/C18H16F3NO/c1-12-6-5-8-15-17(12)13(10-22(15)2)11-23-16-9-4-3-7-14(16)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyRSBWHSAHCFFJDJ-UHFFFAOYSA-N
XLogP5.08
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-[[2-(trifluoromethyl)phenoxy]methyl]-1H-indole
CID 117184552
3-[(2-hydroxyphenoxy)methyl]-1-methylindol-4-ol
CID 117171302
1-ethyl-3-[(2-fluorophenoxy)methyl]-4-methylindole
CID 117184639
3-[(2-fluorophenoxy)methyl]-1-methylindol-4-amine
CID 117171279
1-[1-methyl-4-(trifluoromethyl)indol-3-yl]propan-2-ol
CID 117119526
2-(1,4-dimethylindol-3-yl)acetaldehyde
CID 117194756
1,4-dibromo-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 86588170
N-methyl-1-[2-[[2-(trifluoromethyl)phenoxy]methyl]phenyl]methanamine
CID 62449458
3-[(2-methylphenoxy)methyl]-1-propan-2-ylindol-4-amine
CID 117171842
5-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]phenol
CID 117221012
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
4-methyl-2-[[2-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117184696

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole?
The IUPAC name of 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole (CID 117184553) is 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole.
What is the SMILES notation for 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole?
The canonical SMILES for 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole is Cc1cccc2c1c(COc1ccccc1C(F)(F)F)cn2C.
What is the InChIKey of 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole?
The InChIKey is RSBWHSAHCFFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-12-6-5-8-15-17(12)13(10-22(15)2)11-23-16-9-4-3-7-14(16)18(19,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole?
1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole has a molecular weight of 319.33 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[[2-(trifluoromethyl)phenoxy]methyl]indole is sourced from PubChem (CID 117184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).