6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile

C20H14ClFN2O — CID 134113388

IUPAC6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile
SMILESCc1c(-c2cc(F)cc(Oc3ccc(Cl)cc3)c2)ccc(N)c1C#N
InChIInChI=1S/C20H14ClFN2O/c1-12-18(6-7-20(24)19(12)11-23)13-8-15(22)10-17(9-13)25-16-4-2-14(21)3-5-16/h2-10H,24H2,1H3
InChIKeyFYVXEGCKNFUSDC-UHFFFAOYSA-N
MW352.80 g/mol
LogP5.70
Rot. Bonds3

About 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile

6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile (PubChem CID 134113388) has the molecular formula C20H14ClFN2O and a molecular weight of 352.80 g/mol. Its IUPAC name is 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile
PubChem CID134113388
Molecular FormulaC20H14ClFN2O
Molecular Weight352.80 g/mol
Exact Mass352.08
IUPAC Name6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile
SMILESCc1c(-c2cc(F)cc(Oc3ccc(Cl)cc3)c2)ccc(N)c1C#N
InChIInChI=1S/C20H14ClFN2O/c1-12-18(6-7-20(24)19(12)11-23)13-8-15(22)10-17(9-13)25-16-4-2-14(21)3-5-16/h2-10H,24H2,1H3
InChIKeyFYVXEGCKNFUSDC-UHFFFAOYSA-N
XLogP5.70
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.80
LogP ≤ 55.70
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

6-amino-3-(4-tert-butylphenyl)-2-methylbenzonitrile
CID 134120690
4-(3-chloro-5-fluorophenoxy)aniline
CID 67236679
3-(3-chloro-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102818128
5-(4-chlorophenoxy)-2-methylaniline
CID 91301479
2-[2-amino-5-(4-chlorophenoxy)phenyl]acetonitrile
CID 102624819
2-amino-6-(4-chlorophenyl)-4-(2,5-difluorophenyl)-5-methylpyridine-3-carbonitrile
CID 3317750
4-(4-amino-3-fluorophenoxy)-2-methylbenzonitrile
CID 81278641
2-(4-chlorophenoxy)-5-fluoroaniline
CID 26189667
3-(4-chloro-3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817962
argon;4-(4-chlorophenoxy)benzonitrile
CID 158538207
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
2-amino-4-(2,4-dichlorophenyl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
CID 3308725

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile?
The IUPAC name of 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile (CID 134113388) is 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile.
What is the SMILES notation for 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile?
The canonical SMILES for 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile is Cc1c(-c2cc(F)cc(Oc3ccc(Cl)cc3)c2)ccc(N)c1C#N.
What is the InChIKey of 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile?
The InChIKey is FYVXEGCKNFUSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O/c1-12-18(6-7-20(24)19(12)11-23)13-8-15(22)10-17(9-13)25-16-4-2-14(21)3-5-16/h2-10H,24H2,1H3.
What are the key properties of 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile?
6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile has a molecular weight of 352.80 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[3-(4-chlorophenoxy)-5-fluorophenyl]-2-methylbenzonitrile is sourced from PubChem (CID 134113388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).