4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile

C13H8BrF3N2S — CID 63902497

IUPAC4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cs2)cc1C(F)(F)F
InChIInChI=1S/C13H8BrF3N2S/c14-9-3-11(20-7-9)6-19-10-2-1-8(5-18)12(4-10)13(15,16)17/h1-4,7,19H,6H2
InChIKeyRGEQWFPPYJWQII-UHFFFAOYSA-N
MW361.19 g/mol
LogP5.01
Rot. Bonds3

About 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile

4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 63902497) has the molecular formula C13H8BrF3N2S and a molecular weight of 361.19 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID63902497
Molecular FormulaC13H8BrF3N2S
Molecular Weight361.19 g/mol
Exact Mass359.95
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)cs2)cc1C(F)(F)F
InChIInChI=1S/C13H8BrF3N2S/c14-9-3-11(20-7-9)6-19-10-2-1-8(5-18)12(4-10)13(15,16)17/h1-4,7,19H,6H2
InChIKeyRGEQWFPPYJWQII-UHFFFAOYSA-N
XLogP5.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.19
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 113295715
4-[(4,5-dibromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 102836202
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile (CID 63902497) is 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2cc(Br)cs2)cc1C(F)(F)F.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RGEQWFPPYJWQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF3N2S/c14-9-3-11(20-7-9)6-19-10-2-1-8(5-18)12(4-10)13(15,16)17/h1-4,7,19H,6H2.
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile?
4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 361.19 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63902497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).