4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile

C14H10ClFN2O — CID 114417482

IUPAC4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
SMILESCc1cc(Oc2ccc(C#N)c(Cl)c2)c(F)cc1N
InChIInChI=1S/C14H10ClFN2O/c1-8-4-14(12(16)6-13(8)18)19-10-3-2-9(7-17)11(15)5-10/h2-6H,18H2,1H3
InChIKeyOBNAWXICKSOBBJ-UHFFFAOYSA-N
MW276.70 g/mol
LogP4.03
Rot. Bonds2

About 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile

4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile (PubChem CID 114417482) has the molecular formula C14H10ClFN2O and a molecular weight of 276.70 g/mol. Its IUPAC name is 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
PubChem CID114417482
Molecular FormulaC14H10ClFN2O
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
SMILESCc1cc(Oc2ccc(C#N)c(Cl)c2)c(F)cc1N
InChIInChI=1S/C14H10ClFN2O/c1-8-4-14(12(16)6-13(8)18)19-10-3-2-9(7-17)11(15)5-10/h2-6H,18H2,1H3
InChIKeyOBNAWXICKSOBBJ-UHFFFAOYSA-N
XLogP4.03
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-2-fluoro-5-methylphenoxy)benzonitrile
CID 114417635
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
2-(4-amino-2,5-dimethylphenoxy)-4-chlorobenzonitrile
CID 55159990
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
5-chloro-2-(3-chloro-4-fluorophenoxy)benzonitrile
CID 55256693
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
5-fluoro-2-methyl-4-pyridin-4-yloxyaniline
CID 114417665
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
CID 81279568
5-bromo-4-(3,4-dichlorophenoxy)-2-methylaniline
CID 114048399
2-(4-amino-2,5-difluorophenoxy)-5-methylbenzonitrile
CID 107931379

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile (CID 114417482) is 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile is Cc1cc(Oc2ccc(C#N)c(Cl)c2)c(F)cc1N.
What is the InChIKey of 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile?
The InChIKey is OBNAWXICKSOBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O/c1-8-4-14(12(16)6-13(8)18)19-10-3-2-9(7-17)11(15)5-10/h2-6H,18H2,1H3.
What are the key properties of 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile?
4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile has a molecular weight of 276.70 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile is sourced from PubChem (CID 114417482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).