N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

C14H13ClF3NS — CID 43426840

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCc1ccc(Cl)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13ClF3NS/c1-9(19-8-12-6-7-13(15)20-12)10-2-4-11(5-3-10)14(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyRLECZGHAVCLOEY-UHFFFAOYSA-N
MW319.78 g/mol
LogP5.27
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 43426840) has the molecular formula C14H13ClF3NS and a molecular weight of 319.78 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID43426840
Molecular FormulaC14H13ClF3NS
Molecular Weight319.78 g/mol
Exact Mass319.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESCC(NCc1ccc(Cl)s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13ClF3NS/c1-9(19-8-12-6-7-13(15)20-12)10-2-4-11(5-3-10)14(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyRLECZGHAVCLOEY-UHFFFAOYSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.78
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 43426840) is N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is CC(NCc1ccc(Cl)s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is RLECZGHAVCLOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NS/c1-9(19-8-12-6-7-13(15)20-12)10-2-4-11(5-3-10)14(16,17)18/h2-7,9,19H,8H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 319.78 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 43426840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).