N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine

C9H10BrClF3NS — CID 80531424

IUPACN-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C(F)(F)F
InChIInChI=1S/C9H10BrClF3NS/c1-2-3-15-7(9(12,13)14)6-4-5(11)8(10)16-6/h4,7,15H,2-3H2,1H3
InChIKeyBYZKMEDVQGCDBT-UHFFFAOYSA-N
MW336.60 g/mol
LogP4.77
Rot. Bonds4

About N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine

N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine (PubChem CID 80531424) has the molecular formula C9H10BrClF3NS and a molecular weight of 336.60 g/mol. Its IUPAC name is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
PubChem CID80531424
Molecular FormulaC9H10BrClF3NS
Molecular Weight336.60 g/mol
Exact Mass334.94
IUPAC NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C(F)(F)F
InChIInChI=1S/C9H10BrClF3NS/c1-2-3-15-7(9(12,13)14)6-4-5(11)8(10)16-6/h4,7,15H,2-3H2,1H3
InChIKeyBYZKMEDVQGCDBT-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine (CID 80531424) is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine is CCCNC(c1cc(Cl)c(Br)s1)C(F)(F)F.
What is the InChIKey of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
The InChIKey is BYZKMEDVQGCDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClF3NS/c1-2-3-15-7(9(12,13)14)6-4-5(11)8(10)16-6/h4,7,15H,2-3H2,1H3.
What are the key properties of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine?
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine has a molecular weight of 336.60 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2,2,2-trifluoroethyl]propan-1-amine is sourced from PubChem (CID 80531424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).