N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine

C15H15ClF3NS — CID 43287297

IUPACN-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C15H15ClF3NS/c1-9(2)20-8-11-4-6-14(21-11)12-5-3-10(16)7-13(12)15(17,18)19/h3-7,9,20H,8H2,1-2H3
InChIKeyYLWVBVXCYNNHED-UHFFFAOYSA-N
MW333.81 g/mol
LogP5.59
Rot. Bonds4

About N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine

N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine (PubChem CID 43287297) has the molecular formula C15H15ClF3NS and a molecular weight of 333.81 g/mol. Its IUPAC name is N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine
PubChem CID43287297
Molecular FormulaC15H15ClF3NS
Molecular Weight333.81 g/mol
Exact Mass333.06
IUPAC NameN-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C15H15ClF3NS/c1-9(2)20-8-11-4-6-14(21-11)12-5-3-10(16)7-13(12)15(17,18)19/h3-7,9,20H,8H2,1-2H3
InChIKeyYLWVBVXCYNNHED-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.81
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine (CID 43287297) is N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine is CC(C)NCc1ccc(-c2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is YLWVBVXCYNNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NS/c1-9(2)20-8-11-4-6-14(21-11)12-5-3-10(16)7-13(12)15(17,18)19/h3-7,9,20H,8H2,1-2H3.
What are the key properties of N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine?
N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 333.81 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-chloro-2-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 43287297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).