5-bromo-2-(trifluoromethyl)benzonitrile

C8H3BrF3N — CID 50998133

IUPAC5-bromo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
InChIKeyYXEMPTWEFRLPBY-UHFFFAOYSA-N
MW250.02 g/mol
LogP3.34
Rot. Bonds

About 5-bromo-2-(trifluoromethyl)benzonitrile

5-bromo-2-(trifluoromethyl)benzonitrile (PubChem CID 50998133) has the molecular formula C8H3BrF3N and a molecular weight of 250.02 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(trifluoromethyl)benzonitrile
PubChem CID50998133
Molecular FormulaC8H3BrF3N
Molecular Weight250.02 g/mol
Exact Mass248.94
IUPAC Name5-bromo-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C8H3BrF3N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H
InChIKeyYXEMPTWEFRLPBY-UHFFFAOYSA-N
XLogP3.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.02
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-iodo-2-(trifluoromethyl)benzonitrile
CID 66762150
4-bromo-2,5-bis(trifluoromethyl)benzonitrile
CID 119007564
5-(2,6-dibromoanilino)-2-(trifluoromethyl)benzonitrile
CID 107600328
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599
2-bromo-3-fluoro-4-(trifluoromethyl)benzonitrile
CID 169337100
5-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103098905
5-bromo-2-(methylamino)-3-(trifluoromethyl)benzonitrile
CID 156808243
4-bromo-2-sulfanylbenzonitrile
CID 70106484
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
5-bromo-4-methoxy-2-(trifluoromethyl)benzonitrile
CID 117449217
6-bromonaphthalene-2,3-dicarbonitrile
CID 784710
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(trifluoromethyl)benzonitrile (CID 50998133) is 5-bromo-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 5-bromo-2-(trifluoromethyl)benzonitrile?
The InChIKey is YXEMPTWEFRLPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3N/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3H.
What are the key properties of 5-bromo-2-(trifluoromethyl)benzonitrile?
5-bromo-2-(trifluoromethyl)benzonitrile has a molecular weight of 250.02 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 50998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).