4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C17H11BrF6N2 — CID 12001148

IUPAC4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(Br)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H11BrF6N2/c18-13-3-1-2-11(6-13)9-26(10-16(19,20)21)14-5-4-12(8-25)15(7-14)17(22,23)24/h1-7H,9-10H2
InChIKeyXBLWIGXTSSNIHS-UHFFFAOYSA-N
MW437.18 g/mol
LogP5.91
Rot. Bonds4

About 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 12001148) has the molecular formula C17H11BrF6N2 and a molecular weight of 437.18 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID12001148
Molecular FormulaC17H11BrF6N2
Molecular Weight437.18 g/mol
Exact Mass436.00
IUPAC Name4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(Cc2cccc(Br)c2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C17H11BrF6N2/c18-13-3-1-2-11(6-13)9-26(10-16(19,20)21)14-5-4-12(8-25)15(7-14)17(22,23)24/h1-7H,9-10H2
InChIKeyXBLWIGXTSSNIHS-UHFFFAOYSA-N
XLogP5.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.18
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 12001148) is 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(Cc2cccc(Br)c2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XBLWIGXTSSNIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF6N2/c18-13-3-1-2-11(6-13)9-26(10-16(19,20)21)14-5-4-12(8-25)15(7-14)17(22,23)24/h1-7H,9-10H2.
What are the key properties of 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 437.18 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 12001148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).