6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline

C15H11ClF4N2S — CID 142393252

IUPAC6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1F.Sc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C8H6ClNS.C7H5F4N/c9-5-1-2-6-7(3-5)10-4-8(6)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-4,10-11H;1-3H,12H2
InChIKeyMPLKWKQEUPXQIY-UHFFFAOYSA-N
MW362.78 g/mol
LogP5.54
Rot. Bonds

About 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline

6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline (PubChem CID 142393252) has the molecular formula C15H11ClF4N2S and a molecular weight of 362.78 g/mol. Its IUPAC name is 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline
PubChem CID142393252
Molecular FormulaC15H11ClF4N2S
Molecular Weight362.78 g/mol
Exact Mass362.03
IUPAC Name6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1F.Sc1c[nH]c2cc(Cl)ccc12
InChIInChI=1S/C8H6ClNS.C7H5F4N/c9-5-1-2-6-7(3-5)10-4-8(6)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-4,10-11H;1-3H,12H2
InChIKeyMPLKWKQEUPXQIY-UHFFFAOYSA-N
XLogP5.54
TPSA41.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.78
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-fluoro-4-(trifluoromethyl)aniline;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 159370477
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-2-fluorophenyl)methanone
CID 115911534
2-[2-bromo-4-(trifluoromethyl)phenoxy]-4-chloroaniline
CID 115511836
4-tert-butyl-2-fluoroaniline
CID 10464690
6-chloronaphthalene-1,4-diamine
CID 21424529
1-chloro-7-(trifluoromethyl)naphthalen-2-amine
CID 18451487
6-methylsulfanyl-1H-indole-3-thiol
CID 135201040
[(1R,3R)-3-(6-chloro-1H-indol-3-yl)-2,2-dimethylcyclopropyl]methanamine
CID 178197054
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
2-amino-5-chlorobenzenethiol;hydrochloride
CID 70156198
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline?
The IUPAC name of 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline (CID 142393252) is 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline?
The canonical SMILES for 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1F.Sc1c[nH]c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline?
The InChIKey is MPLKWKQEUPXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNS.C7H5F4N/c9-5-1-2-6-7(3-5)10-4-8(6)11;8-5-3-4(7(9,10)11)1-2-6(5)12/h1-4,10-11H;1-3H,12H2.
What are the key properties of 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline?
6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline has a molecular weight of 362.78 g/mol, XLogP of 5.54, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1H-indole-3-thiol;2-fluoro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 142393252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).