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

C9H10BrClF3NS — CID 103527698

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClF3NS/c1-5(3-9(12,13)14)15-4-6-2-7(10)8(11)16-6/h2,5,15H,3-4H2,1H3
InChIKeyIFBXIKQVWFZVDS-UHFFFAOYSA-N
MW336.60 g/mol
LogP4.59
Rot. Bonds4

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

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (PubChem CID 103527698) has the molecular formula C9H10BrClF3NS and a molecular weight of 336.60 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
PubChem CID103527698
Molecular FormulaC9H10BrClF3NS
Molecular Weight336.60 g/mol
Exact Mass334.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine
SMILESCC(CC(F)(F)F)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C9H10BrClF3NS/c1-5(3-9(12,13)14)15-4-6-2-7(10)8(11)16-6/h2,5,15H,3-4H2,1H3
InChIKeyIFBXIKQVWFZVDS-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.60
LogP ≤ 54.59
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]-4,4,4-trifluorobutan-2-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine (CID 103527698) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine is CC(CC(F)(F)F)NCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
The InChIKey is IFBXIKQVWFZVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClF3NS/c1-5(3-9(12,13)14)15-4-6-2-7(10)8(11)16-6/h2,5,15H,3-4H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-2-amine has a molecular weight of 336.60 g/mol, XLogP of 4.59, 4 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]-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 103527698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).