4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile

C14H11FN2O — CID 43657243

IUPAC4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)cc2F)c1N
InChIInChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-12-6-5-10(8-16)7-11(12)15/h2-7H,17H2,1H3
InChIKeyKPUCPHSZQRCNIH-UHFFFAOYSA-N
MW242.25 g/mol
LogP3.38
Rot. Bonds2

About 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile

4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile (PubChem CID 43657243) has the molecular formula C14H11FN2O and a molecular weight of 242.25 g/mol. Its IUPAC name is 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
PubChem CID43657243
Molecular FormulaC14H11FN2O
Molecular Weight242.25 g/mol
Exact Mass242.09
IUPAC Name4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile
SMILESCc1cccc(Oc2ccc(C#N)cc2F)c1N
InChIInChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-12-6-5-10(8-16)7-11(12)15/h2-7H,17H2,1H3
InChIKeyKPUCPHSZQRCNIH-UHFFFAOYSA-N
XLogP3.38
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 53.38
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-(2,3-dimethylphenoxy)-3-fluorobenzonitrile
CID 43657436
2-(2-fluorophenoxy)-6-methylaniline
CID 20513508
4-[2-[(1R)-1-aminoethyl]-3-fluorophenoxy]-3-fluorobenzonitrile
CID 107665517
4-(2-fluorophenoxy)-3-methylbenzonitrile
CID 54934331
3-fluoro-4-(2-methoxyphenoxy)benzonitrile
CID 43657455
4-(4-aminonaphthalen-1-yl)oxy-3-fluorobenzonitrile
CID 63691863
2-(2-amino-3-methylphenoxy)-5-chlorobenzonitrile
CID 62493170
4-[2-(1-aminoethyl)-3-methoxyphenoxy]-3-fluorobenzonitrile
CID 107665589
4-(2-amino-3-methylphenoxy)-2-fluorobenzonitrile
CID 114041417
3-bromo-4-(2-fluoro-3-methylphenoxy)benzonitrile
CID 107658057
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile (CID 43657243) is 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile is Cc1cccc(Oc2ccc(C#N)cc2F)c1N.
What is the InChIKey of 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile?
The InChIKey is KPUCPHSZQRCNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O/c1-9-3-2-4-13(14(9)17)18-12-6-5-10(8-16)7-11(12)15/h2-7H,17H2,1H3.
What are the key properties of 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile?
4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile has a molecular weight of 242.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methylphenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 43657243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).