4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline

C18H18F3NO — CID 118455866

IUPAC4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline
SMILESNc1ccc(OC2(c3ccc(F)cc3F)CCCCC2)c(F)c1
InChIInChI=1S/C18H18F3NO/c19-12-4-6-14(15(20)10-12)18(8-2-1-3-9-18)23-17-7-5-13(22)11-16(17)21/h4-7,10-11H,1-3,8-9,22H2
InChIKeyJOQAZTXNFJDDJZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.92
Rot. Bonds3

About 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline

4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline (PubChem CID 118455866) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline
PubChem CID118455866
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline
SMILESNc1ccc(OC2(c3ccc(F)cc3F)CCCCC2)c(F)c1
InChIInChI=1S/C18H18F3NO/c19-12-4-6-14(15(20)10-12)18(8-2-1-3-9-18)23-17-7-5-13(22)11-16(17)21/h4-7,10-11H,1-3,8-9,22H2
InChIKeyJOQAZTXNFJDDJZ-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline?
The IUPAC name of 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline (CID 118455866) is 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline is Nc1ccc(OC2(c3ccc(F)cc3F)CCCCC2)c(F)c1.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline?
The InChIKey is JOQAZTXNFJDDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c19-12-4-6-14(15(20)10-12)18(8-2-1-3-9-18)23-17-7-5-13(22)11-16(17)21/h4-7,10-11H,1-3,8-9,22H2.
What are the key properties of 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline?
4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline has a molecular weight of 321.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)cyclohexyl]oxy-3-fluoroaniline is sourced from PubChem (CID 118455866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).