4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile

C10H10BrFN2 — CID 154674878

IUPAC4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1cc(Br)c(F)cc1C#N
InChIInChI=1S/C10H10BrFN2/c1-6(2)14-10-4-8(11)9(12)3-7(10)5-13/h3-4,6,14H,1-2H3
InChIKeyXFUZNJQDDVLATB-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.28
Rot. Bonds2

About 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile

4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile (PubChem CID 154674878) has the molecular formula C10H10BrFN2 and a molecular weight of 257.11 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile
PubChem CID154674878
Molecular FormulaC10H10BrFN2
Molecular Weight257.11 g/mol
Exact Mass256.00
IUPAC Name4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1cc(Br)c(F)cc1C#N
InChIInChI=1S/C10H10BrFN2/c1-6(2)14-10-4-8(11)9(12)3-7(10)5-13/h3-4,6,14H,1-2H3
InChIKeyXFUZNJQDDVLATB-UHFFFAOYSA-N
XLogP3.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile (CID 154674878) is 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile is CC(C)Nc1cc(Br)c(F)cc1C#N.
What is the InChIKey of 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile?
The InChIKey is XFUZNJQDDVLATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2/c1-6(2)14-10-4-8(11)9(12)3-7(10)5-13/h3-4,6,14H,1-2H3.
What are the key properties of 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile?
4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile has a molecular weight of 257.11 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 154674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).