4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile

C14H11F2N3O — CID 104847878

IUPAC4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C14H11F2N3O/c1-20-13-4-8(7-17)2-3-12(13)19-14-10(15)5-9(18)6-11(14)16/h2-6,19H,18H2,1H3
InChIKeyLVBQMPFJGCRUGC-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.17
Rot. Bonds3

About 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile

4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile (PubChem CID 104847878) has the molecular formula C14H11F2N3O and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
PubChem CID104847878
Molecular FormulaC14H11F2N3O
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Nc1c(F)cc(N)cc1F
InChIInChI=1S/C14H11F2N3O/c1-20-13-4-8(7-17)2-3-12(13)19-14-10(15)5-9(18)6-11(14)16/h2-6,19H,18H2,1H3
InChIKeyLVBQMPFJGCRUGC-UHFFFAOYSA-N
XLogP3.17
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876
4-(3,4-diaminoanilino)-3-methoxybenzonitrile
CID 106751142
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(2-amino-4-methylanilino)-3-methoxybenzonitrile
CID 104847906
4-hydrazinyl-3-methoxybenzonitrile;hydrochloride
CID 53404327
3-bromo-4-(4-fluoro-2-methoxyanilino)benzonitrile
CID 82798283
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234
2,6-difluoro-1-N-(2-methoxy-5-methylphenyl)benzene-1,4-diamine
CID 54902891
4-(5-chloro-2-methoxyanilino)-3,5-difluorobenzonitrile
CID 81283320
4-[(2-amino-3-pyridinyl)amino]-3-methoxybenzonitrile
CID 104847940
4-[(6-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 104849775

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile?
The IUPAC name of 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile (CID 104847878) is 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile?
The canonical SMILES for 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Nc1c(F)cc(N)cc1F.
What is the InChIKey of 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile?
The InChIKey is LVBQMPFJGCRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O/c1-20-13-4-8(7-17)2-3-12(13)19-14-10(15)5-9(18)6-11(14)16/h2-6,19H,18H2,1H3.
What are the key properties of 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile?
4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile has a molecular weight of 275.26 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluoroanilino)-3-methoxybenzonitrile is sourced from PubChem (CID 104847878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).