1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine

C15H15ClF3NS — CID 43154441

IUPAC1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H15ClF3NS/c1-2-3-12(20)14-7-6-13(21-14)9-4-5-11(16)10(8-9)15(17,18)19/h4-8,12H,2-3,20H2,1H3
InChIKeyJHUINGFOHYBBSQ-UHFFFAOYSA-N
MW333.81 g/mol
LogP5.89
Rot. Bonds4

About 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine

1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine (PubChem CID 43154441) has the molecular formula C15H15ClF3NS and a molecular weight of 333.81 g/mol. Its IUPAC name is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
PubChem CID43154441
Molecular FormulaC15H15ClF3NS
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC Name1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine
SMILESCCCC(N)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H15ClF3NS/c1-2-3-12(20)14-7-6-13(21-14)9-4-5-11(16)10(8-9)15(17,18)19/h4-8,12H,2-3,20H2,1H3
InChIKeyJHUINGFOHYBBSQ-UHFFFAOYSA-N
XLogP5.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.81
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine?
The IUPAC name of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine (CID 43154441) is 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine.
What is the SMILES notation for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine?
The canonical SMILES for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine is CCCC(N)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine?
The InChIKey is JHUINGFOHYBBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NS/c1-2-3-12(20)14-7-6-13(21-14)9-4-5-11(16)10(8-9)15(17,18)19/h4-8,12H,2-3,20H2,1H3.
What are the key properties of 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine?
1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine has a molecular weight of 333.81 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]butan-1-amine is sourced from PubChem (CID 43154441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).