N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine

C12H19F3N2S — CID 116617073

IUPACN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccn1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-3-6-16-10(2)11-5-4-7-17(11)8-9-18-12(13,14)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyGNZUHBZHJKYNCN-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.80
Rot. Bonds7

About N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine

N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine (PubChem CID 116617073) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
PubChem CID116617073
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccn1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2S/c1-3-6-16-10(2)11-5-4-7-17(11)8-9-18-12(13,14)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3
InChIKeyGNZUHBZHJKYNCN-UHFFFAOYSA-N
XLogP3.80
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79102469
N-[1-(1-decylpyrrol-2-yl)ethyl]propan-1-amine
CID 79108703
N-[1-[1-(2-methoxyethyl)pyrrol-2-yl]ethyl]propan-1-amine
CID 79102768
N-[1-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 82892118
N-[1-[1-(3-phenylpropyl)pyrrol-2-yl]ethyl]propan-1-amine
CID 79101978
N-[1-[1-(2-methylpentyl)pyrrol-2-yl]ethyl]propan-1-amine
CID 79101774
N-ethyl-3-[2-[1-(propylamino)ethyl]pyrrol-1-yl]propanamide
CID 79101682
2-[2-[1-(propylamino)ethyl]pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 79102275
N-ethyl-1-[1-(2-phenylsulfanylethyl)pyrrol-2-yl]ethanamine
CID 79227337
N-butan-2-yl-2-[2-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79101776
N-[1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79101579
N-[1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 104792966

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine (CID 116617073) is N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1cccn1CCSC(F)(F)F.
What is the InChIKey of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
The InChIKey is GNZUHBZHJKYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-3-6-16-10(2)11-5-4-7-17(11)8-9-18-12(13,14)15/h4-5,7,10,16H,3,6,8-9H2,1-2H3.
What are the key properties of N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine?
N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine has a molecular weight of 280.36 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 116617073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).