2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile

C17H15F2N3O — CID 167237777

IUPAC2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile
SMILESC/C=N/c1ccc(Oc2c(F)ccc(F)c2C#N)cc1N(C)C
InChIInChI=1S/C17H15F2N3O/c1-4-21-15-8-5-11(9-16(15)22(2)3)23-17-12(10-20)13(18)6-7-14(17)19/h4-9H,1-3H3/b21-4+
InChIKeyOSAHQDUKLCFJSS-IPBDZQFASA-N
MW315.32 g/mol
LogP4.42
Rot. Bonds4

About 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile

2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile (PubChem CID 167237777) has the molecular formula C17H15F2N3O and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile
PubChem CID167237777
Molecular FormulaC17H15F2N3O
Molecular Weight315.32 g/mol
Exact Mass315.12
IUPAC Name2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile
SMILESC/C=N/c1ccc(Oc2c(F)ccc(F)c2C#N)cc1N(C)C
InChIInChI=1S/C17H15F2N3O/c1-4-21-15-8-5-11(9-16(15)22(2)3)23-17-12(10-20)13(18)6-7-14(17)19/h4-9H,1-3H3/b21-4+
InChIKeyOSAHQDUKLCFJSS-IPBDZQFASA-N
XLogP4.42
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile?
The IUPAC name of 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile (CID 167237777) is 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile.
What is the SMILES notation for 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile?
The canonical SMILES for 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile is C/C=N/c1ccc(Oc2c(F)ccc(F)c2C#N)cc1N(C)C.
What is the InChIKey of 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile?
The InChIKey is OSAHQDUKLCFJSS-IPBDZQFASA-N. The full InChI is InChI=1S/C17H15F2N3O/c1-4-21-15-8-5-11(9-16(15)22(2)3)23-17-12(10-20)13(18)6-7-14(17)19/h4-9H,1-3H3/b21-4+.
What are the key properties of 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile?
2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile has a molecular weight of 315.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-4-(ethylideneamino)phenoxy]-3,6-difluorobenzonitrile is sourced from PubChem (CID 167237777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).