2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile

C14H11BrFN3O — CID 107533643

IUPAC2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccc(C#N)c(Br)c2F)ccn1
InChIInChI=1S/C14H11BrFN3O/c1-20-12-6-9(4-5-18-12)8-19-11-3-2-10(7-17)13(15)14(11)16/h2-6,19H,8H2,1H3
InChIKeyUEPRBOQKWJLMFV-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.48
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile

2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile (PubChem CID 107533643) has the molecular formula C14H11BrFN3O and a molecular weight of 336.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
PubChem CID107533643
Molecular FormulaC14H11BrFN3O
Molecular Weight336.16 g/mol
Exact Mass335.01
IUPAC Name2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
SMILESCOc1cc(CNc2ccc(C#N)c(Br)c2F)ccn1
InChIInChI=1S/C14H11BrFN3O/c1-20-12-6-9(4-5-18-12)8-19-11-3-2-10(7-17)13(15)14(11)16/h2-6,19H,8H2,1H3
InChIKeyUEPRBOQKWJLMFV-UHFFFAOYSA-N
XLogP3.48
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 114881000
2-bromo-4-[(3-bromophenyl)methylamino]-3-fluorobenzonitrile
CID 107533306
2-fluoro-5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzonitrile
CID 107880215
2-bromo-3-fluoro-4-(pyridin-3-ylmethylamino)benzonitrile
CID 107533169
2,3-difluoro-4-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 107933778
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
2-bromo-4-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-3-fluorobenzonitrile
CID 107537786
4-bromo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 65342517
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
1-(2-methoxy-4-pyridinyl)-N-methylmethanamine;hydrochloride
CID 154963549
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile (CID 107533643) is 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile is COc1cc(CNc2ccc(C#N)c(Br)c2F)ccn1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
The InChIKey is UEPRBOQKWJLMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O/c1-20-12-6-9(4-5-18-12)8-19-11-3-2-10(7-17)13(15)14(11)16/h2-6,19H,8H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile?
2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile has a molecular weight of 336.16 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile is sourced from PubChem (CID 107533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).