N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

C10H12Cl2F3NS — CID 103787665

IUPACN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2F3NS/c1-6(7-5-8(11)17-9(7)12)16-4-2-3-10(13,14)15/h5-6,16H,2-4H2,1H3
InChIKeyNMKUTWWSLGUIJK-UHFFFAOYSA-N
MW306.18 g/mol
LogP5.05
Rot. Bonds5

About N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 103787665) has the molecular formula C10H12Cl2F3NS and a molecular weight of 306.18 g/mol. Its IUPAC name is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
PubChem CID103787665
Molecular FormulaC10H12Cl2F3NS
Molecular Weight306.18 g/mol
Exact Mass305.00
IUPAC NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine
SMILESCC(NCCCC(F)(F)F)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2F3NS/c1-6(7-5-8(11)17-9(7)12)16-4-2-3-10(13,14)15/h5-6,16H,2-4H2,1H3
InChIKeyNMKUTWWSLGUIJK-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.18
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 43493044
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 103775397
1-(2,5-dichlorothiophen-3-yl)-N-(2-ethoxyethyl)ethanamine
CID 115709946
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716103
1-(2,5-dichlorothiophen-3-yl)-N-(2-methylsulfinylethyl)ethanamine
CID 115720708
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 82774647
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
1-(2,5-dichlorothiophen-3-yl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 113262767
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 113348956
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
1-(2,5-dichlorothiophen-3-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 103775330

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine (CID 103787665) is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is CC(NCCCC(F)(F)F)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is NMKUTWWSLGUIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2F3NS/c1-6(7-5-8(11)17-9(7)12)16-4-2-3-10(13,14)15/h5-6,16H,2-4H2,1H3.
What are the key properties of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine?
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 306.18 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 103787665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).