4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C15H9BrF6N2S — CID 86632201

IUPAC4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)s2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF6N2S/c16-13-4-3-11(25-13)7-24(8-14(17,18)19)10-2-1-9(6-23)12(5-10)15(20,21)22/h1-5H,7-8H2
InChIKeyJDHHJHZPLZPNQM-UHFFFAOYSA-N
MW443.21 g/mol
LogP5.97
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 86632201) has the molecular formula C15H9BrF6N2S and a molecular weight of 443.21 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID86632201
Molecular FormulaC15H9BrF6N2S
Molecular Weight443.21 g/mol
Exact Mass441.96
IUPAC Name4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(Br)s2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C15H9BrF6N2S/c16-13-4-3-11(25-13)7-24(8-14(17,18)19)10-2-1-9(6-23)12(5-10)15(20,21)22/h1-5H,7-8H2
InChIKeyJDHHJHZPLZPNQM-UHFFFAOYSA-N
XLogP5.97
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.21
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 86632201) is 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2ccc(Br)s2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JDHHJHZPLZPNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF6N2S/c16-13-4-3-11(25-13)7-24(8-14(17,18)19)10-2-1-9(6-23)12(5-10)15(20,21)22/h1-5H,7-8H2.
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 443.21 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86632201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).