N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine

C7H6BrClF3NS — CID 102829899

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C7H6BrClF3NS/c8-5-1-4(14-6(5)9)2-13-3-7(10,11)12/h1,13H,2-3H2
InChIKeyPHNZKELWRSHRCV-UHFFFAOYSA-N
MW308.55 g/mol
LogP3.82
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 102829899) has the molecular formula C7H6BrClF3NS and a molecular weight of 308.55 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID102829899
Molecular FormulaC7H6BrClF3NS
Molecular Weight308.55 g/mol
Exact Mass306.90
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C7H6BrClF3NS/c8-5-1-4(14-6(5)9)2-13-3-7(10,11)12/h1,13H,2-3H2
InChIKeyPHNZKELWRSHRCV-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine (CID 102829899) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is PHNZKELWRSHRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClF3NS/c8-5-1-4(14-6(5)9)2-13-3-7(10,11)12/h1,13H,2-3H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 308.55 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 102829899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).