2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile

C12H8ClF3N2 — CID 59426450

IUPAC2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(Cl)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H8ClF3N2/c1-2-18-10-5-7(12(14,15)16)3-4-8(10)9(6-17)11(18)13/h3-5H,2H2,1H3
InChIKeyVPYOHRWZMPPYRF-UHFFFAOYSA-N
MW272.66 g/mol
LogP4.21
Rot. Bonds1

About 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile

2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (PubChem CID 59426450) has the molecular formula C12H8ClF3N2 and a molecular weight of 272.66 g/mol. Its IUPAC name is 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
PubChem CID59426450
Molecular FormulaC12H8ClF3N2
Molecular Weight272.66 g/mol
Exact Mass272.03
IUPAC Name2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile
SMILESCCn1c(Cl)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H8ClF3N2/c1-2-18-10-5-7(12(14,15)16)3-4-8(10)9(6-17)11(18)13/h3-5H,2H2,1H3
InChIKeyVPYOHRWZMPPYRF-UHFFFAOYSA-N
XLogP4.21
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-2-(4-hydroxyphenyl)-6-(trifluoromethyl)indole-3-carbonitrile
CID 58694290
1-ethyl-2-piperazin-1-yl-6-(trifluoromethyl)indole-3-carbonitrile
CID 59426299
N-[2-[[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]amino]ethyl]propane-1-sulfonamide
CID 162581943
2,4,5,6-tetrakis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 146532465
2-[1-ethyl-5-(trifluoromethyl)indol-3-yl]ethanol
CID 117120930
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 137368865
1-methyl-2-(4-propylsulfinylpiperazin-1-yl)-6-(trifluoromethyl)indole-3-carbonitrile
CID 143185586
2,7-bis(trifluoromethyl)carbazol-9-amine
CID 139575648
2-amino-2-[1-ethyl-2-methyl-6-(trifluoromethyl)indol-3-yl]acetic acid
CID 115073063
2,3-bis(benzo[b]carbazol-5-yl)-5,6-bis[2-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137369012
[1-ethyl-6-(trifluoromethyl)indol-2-yl]methanol
CID 117122614
1-ethyl-2-(4-methoxyphenyl)-6-(trifluoromethyl)indol-3-amine
CID 70844875

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?
The IUPAC name of 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile (CID 59426450) is 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile.
What is the SMILES notation for 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?
The canonical SMILES for 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is CCn1c(Cl)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?
The InChIKey is VPYOHRWZMPPYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2/c1-2-18-10-5-7(12(14,15)16)3-4-8(10)9(6-17)11(18)13/h3-5H,2H2,1H3.
What are the key properties of 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile?
2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile has a molecular weight of 272.66 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile is sourced from PubChem (CID 59426450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).