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

C10H12Cl2F3NS — CID 113463319

IUPACN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2F3NS/c1-5(4-10(13,14)15)16-6(2)7-3-8(11)17-9(7)12/h3,5-6,16H,4H2,1-2H3
InChIKeyWMNFEWSEGHHSLT-UHFFFAOYSA-N
MW306.18 g/mol
LogP5.05
Rot. Bonds4

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

N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 113463319) 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-2-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine
PubChem CID113463319
Molecular FormulaC10H12Cl2F3NS
Molecular Weight306.18 g/mol
Exact Mass305.00
IUPAC NameN-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NC(C)c1cc(Cl)sc1Cl
InChIInChI=1S/C10H12Cl2F3NS/c1-5(4-10(13,14)15)16-6(2)7-3-8(11)17-9(7)12/h3,5-6,16H,4H2,1-2H3
InChIKeyWMNFEWSEGHHSLT-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine (CID 113463319) is N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NC(C)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is WMNFEWSEGHHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2F3NS/c1-5(4-10(13,14)15)16-6(2)7-3-8(11)17-9(7)12/h3,5-6,16H,4H2,1-2H3.
What are the key properties of N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine?
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 306.18 g/mol, XLogP of 5.05, 4 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-2-amine is sourced from PubChem (CID 113463319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).