3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine

C14H17F3N2S — CID 172624961

IUPAC3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine
SMILESCSc1ccc2[nH]cc(CCNCCC(F)(F)F)c2c1
InChIInChI=1S/C14H17F3N2S/c1-20-11-2-3-13-12(8-11)10(9-19-13)4-6-18-7-5-14(15,16)17/h2-3,8-9,18-19H,4-7H2,1H3
InChIKeyLDVDPHNVNQRWDJ-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.97
Rot. Bonds6

About 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine

3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine (PubChem CID 172624961) has the molecular formula C14H17F3N2S and a molecular weight of 302.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine
PubChem CID172624961
Molecular FormulaC14H17F3N2S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine
SMILESCSc1ccc2[nH]cc(CCNCCC(F)(F)F)c2c1
InChIInChI=1S/C14H17F3N2S/c1-20-11-2-3-13-12(8-11)10(9-19-13)4-6-18-7-5-14(15,16)17/h2-3,8-9,18-19H,4-7H2,1H3
InChIKeyLDVDPHNVNQRWDJ-UHFFFAOYSA-N
XLogP3.97
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-5-methylsulfanyl-1H-indole
CID 142069450
2,2-difluoro-N-methyl-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]ethanamine
CID 172624964
tert-butyl N-[2-[2-(5-fluoro-1H-indol-3-yl)ethylamino]ethyl]carbamate
CID 67394852
N,N-dimethyl-2-[5-(2,2,2-trifluoroethylsulfanyl)-1H-indol-3-yl]ethanamine
CID 172578423
2-(1H-indol-3-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine;hydrobromide
CID 75531299
2-(5-tert-butyl-1H-indol-3-yl)-N-ethylethanamine
CID 96674958
5-methoxy-3-(3,3,3-trifluoropropyl)-1H-indole
CID 102104245
N,N-dimethyl-2-[5-(trifluoromethylsulfanyl)-1H-indol-3-yl]ethanamine
CID 172578416
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]ethanamine
CID 67232901
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]prop-2-en-1-amine
CID 166157928
N-[3-(5-fluoro-1H-indol-3-yl)propyl]pentan-1-amine
CID 141110811

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine (CID 172624961) is 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine is CSc1ccc2[nH]cc(CCNCCC(F)(F)F)c2c1.
What is the InChIKey of 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine?
The InChIKey is LDVDPHNVNQRWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2S/c1-20-11-2-3-13-12(8-11)10(9-19-13)4-6-18-7-5-14(15,16)17/h2-3,8-9,18-19H,4-7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine?
3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine has a molecular weight of 302.37 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[2-(5-methylsulfanyl-1H-indol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 172624961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).