4-bromo-3-(trifluoromethyl)benzonitrile

C8H3BrF3N — CID 10800647

IUPAC4-bromo-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H3BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKeyKSXUIQQDHHFSRN-UHFFFAOYSA-N
MW250.02 g/mol
LogP3.34
Rot. Bonds

About 4-bromo-3-(trifluoromethyl)benzonitrile

4-bromo-3-(trifluoromethyl)benzonitrile (PubChem CID 10800647) has the molecular formula C8H3BrF3N and a molecular weight of 250.02 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)benzonitrile
PubChem CID10800647
Molecular FormulaC8H3BrF3N
Molecular Weight250.02 g/mol
Exact Mass248.94
IUPAC Name4-bromo-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C8H3BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H
InChIKeyKSXUIQQDHHFSRN-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-bromo-3-(trifluoromethyl)benzonitrile (CID 10800647) is 4-bromo-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)benzonitrile?
The InChIKey is KSXUIQQDHHFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H.
What are the key properties of 4-bromo-3-(trifluoromethyl)benzonitrile?
4-bromo-3-(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 4-bromo-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10800647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).