4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile

C13H7Br2F3N2S — CID 102836202

IUPAC4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C13H7Br2F3N2S/c14-11-4-9(21-12(11)15)6-20-8-2-1-7(5-19)10(3-8)13(16,17)18/h1-4,20H,6H2
InChIKeyMHWSVUOHVVMXOE-UHFFFAOYSA-N
MW440.08 g/mol
LogP5.78
Rot. Bonds3

About 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile

4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 102836202) has the molecular formula C13H7Br2F3N2S and a molecular weight of 440.08 g/mol. Its IUPAC name is 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID102836202
Molecular FormulaC13H7Br2F3N2S
Molecular Weight440.08 g/mol
Exact Mass437.86
IUPAC Name4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)s2)cc1C(F)(F)F
InChIInChI=1S/C13H7Br2F3N2S/c14-11-4-9(21-12(11)15)6-20-8-2-1-7(5-19)10(3-8)13(16,17)18/h1-4,20H,6H2
InChIKeyMHWSVUOHVVMXOE-UHFFFAOYSA-N
XLogP5.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.08
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 63902497
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 83090353
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 133326030

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 102836202) is 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2cc(Br)c(Br)s2)cc1C(F)(F)F.
What is the InChIKey of 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MHWSVUOHVVMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2F3N2S/c14-11-4-9(21-12(11)15)6-20-8-2-1-7(5-19)10(3-8)13(16,17)18/h1-4,20H,6H2.
What are the key properties of 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.08 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).