4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol

C16H12ClF5N2OS — CID 142393237

IUPAC4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol
SMILESFC(F)(F)COc1ccc2c(S)c[nH]c2c1.Nc1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H8F3NOS.C6H4ClF2N/c11-10(12,13)5-15-6-1-2-7-8(3-6)14-4-9(7)16;7-3-1-5(9)6(10)2-4(3)8/h1-4,14,16H,5H2;1-2H,10H2
InChIKeyWGCRFWWNPVQQCF-UHFFFAOYSA-N
MW410.80 g/mol
LogP5.60
Rot. Bonds2

About 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol

4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol (PubChem CID 142393237) has the molecular formula C16H12ClF5N2OS and a molecular weight of 410.80 g/mol. Its IUPAC name is 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol.

Molecular Properties

Compound Name4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol
PubChem CID142393237
Molecular FormulaC16H12ClF5N2OS
Molecular Weight410.80 g/mol
Exact Mass410.03
IUPAC Name4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol
SMILESFC(F)(F)COc1ccc2c(S)c[nH]c2c1.Nc1cc(F)c(Cl)cc1F
InChIInChI=1S/C10H8F3NOS.C6H4ClF2N/c11-10(12,13)5-15-6-1-2-7-8(3-6)14-4-9(7)16;7-3-1-5(9)6(10)2-4(3)8/h1-4,14,16H,5H2;1-2H,10H2
InChIKeyWGCRFWWNPVQQCF-UHFFFAOYSA-N
XLogP5.60
TPSA51.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline
CID 142393252
2-chloro-N-(5,6-difluoro-1H-indol-3-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 162445135
2-(5-chloro-2-fluorophenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674950
1-chloro-2-fluoro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106706442
2-chloro-4-(2,2,2-trifluoroethoxymethoxy)aniline
CID 106704391
2-(2-fluoro-4-methylphenyl)-5-(2,2,2-trifluoroethoxy)aniline
CID 172674944
3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1H-indole
CID 175085048
2-(3-chloro-1H-indol-6-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]acetamide
CID 74819881
6-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1H-indole
CID 117178516
6-methylsulfanyl-1H-indole-3-thiol
CID 135201040
1-ethenyl-2-fluoro-4-(2,2,2-trifluoroethoxy)benzene
CID 175665868
2-fluoro-5-(2,2,2-trifluoroethoxy)benzaldehyde
CID 155798145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol?
The IUPAC name of 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol (CID 142393237) is 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol.
What is the SMILES notation for 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol?
The canonical SMILES for 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol is FC(F)(F)COc1ccc2c(S)c[nH]c2c1.Nc1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol?
The InChIKey is WGCRFWWNPVQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NOS.C6H4ClF2N/c11-10(12,13)5-15-6-1-2-7-8(3-6)14-4-9(7)16;7-3-1-5(9)6(10)2-4(3)8/h1-4,14,16H,5H2;1-2H,10H2.
What are the key properties of 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol?
4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol has a molecular weight of 410.80 g/mol, XLogP of 5.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoroaniline;6-(2,2,2-trifluoroethoxy)-1H-indole-3-thiol is sourced from PubChem (CID 142393237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).