4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile

C16H14BrFN2O — CID 61167558

IUPAC4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
SMILESCOCc1c(Br)cccc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-21-10-13-14(17)3-2-4-16(13)20-9-12-6-5-11(8-19)7-15(12)18/h2-7,20H,9-10H2,1H3
InChIKeyKLLXLHVRWQCVCI-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.22
Rot. Bonds5

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

4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile (PubChem CID 61167558) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
PubChem CID61167558
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
SMILESCOCc1c(Br)cccc1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-21-10-13-14(17)3-2-4-16(13)20-9-12-6-5-11(8-19)7-15(12)18/h2-7,20H,9-10H2,1H3
InChIKeyKLLXLHVRWQCVCI-UHFFFAOYSA-N
XLogP4.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 61167368
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-2-(methoxymethyl)aniline
CID 81145860
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
2-bromo-6-[(2,4-difluorophenyl)methylamino]benzonitrile
CID 114880935
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
3-bromo-2-(methoxymethyl)-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 78943842

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile (CID 61167558) is 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile is COCc1c(Br)cccc1NCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile?
The InChIKey is KLLXLHVRWQCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-21-10-13-14(17)3-2-4-16(13)20-9-12-6-5-11(8-19)7-15(12)18/h2-7,20H,9-10H2,1H3.
What are the key properties of 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile?
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 61167558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).