1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C12H6ClF6NO — CID 103474400

IUPAC1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1c[nH]c2c(Cl)cccc12)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6ClF6NO/c13-7-3-1-2-5-6(4-20-8(5)7)9(21)10(11(14,15)16)12(17,18)19/h1-4,10,20H
InChIKeyPRXKKRBUZPYJQM-UHFFFAOYSA-N
MW329.63 g/mol
LogP4.74
Rot. Bonds2

About 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103474400) has the molecular formula C12H6ClF6NO and a molecular weight of 329.63 g/mol. Its IUPAC name is 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103474400
Molecular FormulaC12H6ClF6NO
Molecular Weight329.63 g/mol
Exact Mass329.00
IUPAC Name1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(c1c[nH]c2c(Cl)cccc12)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H6ClF6NO/c13-7-3-1-2-5-6(4-20-8(5)7)9(21)10(11(14,15)16)12(17,18)19/h1-4,10,20H
InChIKeyPRXKKRBUZPYJQM-UHFFFAOYSA-N
XLogP4.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(7-chloro-1H-indol-3-yl)-(2-chlorophenyl)methanone
CID 103474468
1-(7-chloro-1H-indol-3-yl)propan-1-one
CID 103474389
1-(7-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103474326
(2-amino-5-fluorophenyl)-(7-chloro-1H-indol-3-yl)methanone
CID 103475589
(7-chloro-1H-indol-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 103474322
3-bicyclo[3.1.0]hexanyl-(7-chloro-1H-indol-3-yl)methanone
CID 103474428
(7-chloro-1H-indol-3-yl)-(2-methoxyphenyl)methanone
CID 103474392
(2-amino-5-chlorophenyl)-(7-chloro-1H-indol-3-yl)methanone
CID 103475626
2-bicyclo[2.2.1]heptanyl-(7-chloro-1H-indol-3-yl)methanone
CID 103474338
(7-chloro-1H-indol-3-yl)-morpholin-4-ylmethanone
CID 156772781
(7-chloro-1H-indol-3-yl)-(2,5-dimethylphenyl)methanone
CID 103474439
1-[7-(trifluoromethyl)-1H-indol-3-yl]ethanone
CID 82391412

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103474400) is 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(c1c[nH]c2c(Cl)cccc12)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is PRXKKRBUZPYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF6NO/c13-7-3-1-2-5-6(4-20-8(5)7)9(21)10(11(14,15)16)12(17,18)19/h1-4,10,20H.
What are the key properties of 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 329.63 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103474400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).