1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone

C17H7Cl2F6NO — CID 87442017

IUPAC1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H7Cl2F6NO/c18-11-5-8(16(20,21)22)6-12(19)14(11)26-7-10(15(27)17(23,24)25)9-3-1-2-4-13(9)26/h1-7H
InChIKeyPJPHBLWIKSIXTJ-UHFFFAOYSA-N
MW426.14 g/mol
LogP6.70
Rot. Bonds2

About 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone

1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 87442017) has the molecular formula C17H7Cl2F6NO and a molecular weight of 426.14 g/mol. Its IUPAC name is 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID87442017
Molecular FormulaC17H7Cl2F6NO
Molecular Weight426.14 g/mol
Exact Mass424.98
IUPAC Name1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H7Cl2F6NO/c18-11-5-8(16(20,21)22)6-12(19)14(11)26-7-10(15(27)17(23,24)25)9-3-1-2-4-13(9)26/h1-7H
InChIKeyPJPHBLWIKSIXTJ-UHFFFAOYSA-N
XLogP6.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.14
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indol-3-yl]-2-oxoacetamide
CID 3270209
1-(1-acetylindol-3-yl)-2,2,2-trifluoroethanone
CID 2174852
1-[1-[3-amino-5-(trifluoromethyl)phenyl]indol-3-yl]ethanone
CID 53415778
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 156704831
2,2,2-trifluoro-1-[1-methyl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 86664378
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetic acid
CID 3154371
1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]indazol-3-yl]-2,2,2-trifluoroethanone
CID 24959859
2-[3-(2,2,2-trifluoroacetyl)indol-1-yl]acetamide
CID 2174755
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
4-[3-(2,6-dichlorobenzoyl)indol-1-yl]-2-(trifluoromethyl)benzoic acid
CID 155529423
1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carbonyl chloride;hydrochloride
CID 86594796
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone (CID 87442017) is 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone is O=C(c1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is PJPHBLWIKSIXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7Cl2F6NO/c18-11-5-8(16(20,21)22)6-12(19)14(11)26-7-10(15(27)17(23,24)25)9-3-1-2-4-13(9)26/h1-7H.
What are the key properties of 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone?
1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 426.14 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87442017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).