4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline

C18H13ClFNO — CID 123431016

IUPAC4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
SMILESNc1ccc(-c2ccccc2Cl)c(Oc2cccc(F)c2)c1
InChIInChI=1S/C18H13ClFNO/c19-17-7-2-1-6-15(17)16-9-8-13(21)11-18(16)22-14-5-3-4-12(20)10-14/h1-11H,21H2
InChIKeyPEJDWSYHASSTMR-UHFFFAOYSA-N
MW313.76 g/mol
LogP5.52
Rot. Bonds3

About 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline

4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline (PubChem CID 123431016) has the molecular formula C18H13ClFNO and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
PubChem CID123431016
Molecular FormulaC18H13ClFNO
Molecular Weight313.76 g/mol
Exact Mass313.07
IUPAC Name4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline
SMILESNc1ccc(-c2ccccc2Cl)c(Oc2cccc(F)c2)c1
InChIInChI=1S/C18H13ClFNO/c19-17-7-2-1-6-15(17)16-9-8-13(21)11-18(16)22-14-5-3-4-12(20)10-14/h1-11H,21H2
InChIKeyPEJDWSYHASSTMR-UHFFFAOYSA-N
XLogP5.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.76
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenoxy)-4-(6-fluoro-3-pyridinyl)aniline
CID 123278979
2-[2-chloro-6-(3-fluorophenoxy)phenyl]ethanamine
CID 55238754
4-chloro-5-fluoro-2-(3-fluorophenoxy)aniline
CID 114089137
3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
CID 123333877
3-(2,4-difluorophenoxy)aniline
CID 71424948
4-(3-aminophenyl)-3-phenoxyaniline
CID 68785686
methyl 5-amino-2-(3-fluorophenoxy)benzoate
CID 61307733
2-(2-chlorophenyl)benzene-1,4-diamine
CID 18371389
1-chloro-2-fluoro-4-(3-fluorophenoxy)benzene
CID 121472039
3,5-difluoro-4-(3-fluorophenoxy)aniline
CID 54902903
3-[2-(3-aminophenoxy)phenoxy]aniline
CID 22184040
4-(2-chloro-4-fluorophenoxy)-3-(4-fluorophenoxy)aniline
CID 139337332

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline?
The IUPAC name of 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline (CID 123431016) is 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline?
The canonical SMILES for 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline is Nc1ccc(-c2ccccc2Cl)c(Oc2cccc(F)c2)c1.
What is the InChIKey of 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline?
The InChIKey is PEJDWSYHASSTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO/c19-17-7-2-1-6-15(17)16-9-8-13(21)11-18(16)22-14-5-3-4-12(20)10-14/h1-11H,21H2.
What are the key properties of 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline?
4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline has a molecular weight of 313.76 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(3-fluorophenoxy)aniline is sourced from PubChem (CID 123431016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).