N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

C9H7BrCl2F3NOS — CID 107966463

IUPACN-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESO=C(c1cc(Cl)sc1Cl)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H7BrCl2F3NOS/c10-1-2-16(4-9(13,14)15)8(17)5-3-6(11)18-7(5)12/h3H,1-2,4H2
InChIKeyPEHYFHVXTYKHKN-UHFFFAOYSA-N
MW385.03 g/mol
LogP4.45
Rot. Bonds4

About N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (PubChem CID 107966463) has the molecular formula C9H7BrCl2F3NOS and a molecular weight of 385.03 g/mol. Its IUPAC name is N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
PubChem CID107966463
Molecular FormulaC9H7BrCl2F3NOS
Molecular Weight385.03 g/mol
Exact Mass382.88
IUPAC NameN-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESO=C(c1cc(Cl)sc1Cl)N(CCBr)CC(F)(F)F
InChIInChI=1S/C9H7BrCl2F3NOS/c10-1-2-16(4-9(13,14)15)8(17)5-3-6(11)18-7(5)12/h3H,1-2,4H2
InChIKeyPEHYFHVXTYKHKN-UHFFFAOYSA-N
XLogP4.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.03
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (CID 107966463) is N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is O=C(c1cc(Cl)sc1Cl)N(CCBr)CC(F)(F)F.
What is the InChIKey of N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The InChIKey is PEHYFHVXTYKHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2F3NOS/c10-1-2-16(4-9(13,14)15)8(17)5-3-6(11)18-7(5)12/h3H,1-2,4H2.
What are the key properties of N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide has a molecular weight of 385.03 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2,5-dichloro-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 107966463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).