4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile

C15H12BrFN2 — CID 28569268

IUPAC4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H12BrFN2/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3
InChIKeyUMOIQZVUKCNQJK-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.38
Rot. Bonds3

About 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile

4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile (PubChem CID 28569268) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile
PubChem CID28569268
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile
SMILESCc1ccc(NCc2ccc(C#N)cc2F)c(Br)c1
InChIInChI=1S/C15H12BrFN2/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3
InChIKeyUMOIQZVUKCNQJK-UHFFFAOYSA-N
XLogP4.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile (CID 28569268) is 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile is Cc1ccc(NCc2ccc(C#N)cc2F)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is UMOIQZVUKCNQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-2-5-15(13(16)6-10)19-9-12-4-3-11(8-18)7-14(12)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile?
4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methylanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28569268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).