5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine

C16H11F5N2S — CID 154653148

IUPAC5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine
SMILESFc1cc2[nH]cc(NSCc3cccc(C(F)(F)F)c3)c2cc1F
InChIInChI=1S/C16H11F5N2S/c17-12-5-11-14(6-13(12)18)22-7-15(11)23-24-8-9-2-1-3-10(4-9)16(19,20)21/h1-7,22-23H,8H2
InChIKeyLBKRTBCQPDTVJY-UHFFFAOYSA-N
MW358.34 g/mol
LogP5.73
Rot. Bonds4

About 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine

5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine (PubChem CID 154653148) has the molecular formula C16H11F5N2S and a molecular weight of 358.34 g/mol. Its IUPAC name is 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine.

Molecular Properties

Compound Name5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine
PubChem CID154653148
Molecular FormulaC16H11F5N2S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine
SMILESFc1cc2[nH]cc(NSCc3cccc(C(F)(F)F)c3)c2cc1F
InChIInChI=1S/C16H11F5N2S/c17-12-5-11-14(6-13(12)18)22-7-15(11)23-24-8-9-2-1-3-10(4-9)16(19,20)21/h1-7,22-23H,8H2
InChIKeyLBKRTBCQPDTVJY-UHFFFAOYSA-N
XLogP5.73
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 40609421
N-(5,6-difluoro-1H-indol-3-yl)-5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxamide
CID 162444742
5,6-difluoro-N-prop-1-ynyl-1H-indol-3-amine
CID 175446361
N-(5,6-difluoro-1H-indol-3-yl)-1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 162444728
N-(5,6-difluoro-1H-indol-3-yl)-N'-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 167322945
3,4-bis(6-fluoro-1H-indol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 19429586
[(5,6-difluoro-1H-indol-3-yl)amino]-[6-(trifluoromethyl)-3-pyridinyl]methanol
CID 155005390
2,3,5-trifluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 62809900
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
CID 22613247
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine?
The IUPAC name of 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine (CID 154653148) is 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine.
What is the SMILES notation for 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine?
The canonical SMILES for 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine is Fc1cc2[nH]cc(NSCc3cccc(C(F)(F)F)c3)c2cc1F.
What is the InChIKey of 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine?
The InChIKey is LBKRTBCQPDTVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2S/c17-12-5-11-14(6-13(12)18)22-7-15(11)23-24-8-9-2-1-3-10(4-9)16(19,20)21/h1-7,22-23H,8H2.
What are the key properties of 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine?
5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine has a molecular weight of 358.34 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-indol-3-amine is sourced from PubChem (CID 154653148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).