2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline

C14H18F3NO2 — CID 63594077

IUPAC2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1OCC1CCCCC1
InChIInChI=1S/C14H18F3NO2/c15-10-6-11(18)13(7-12(10)20-14(16)17)19-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8,18H2
InChIKeyMYYULYIFDDRQJR-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.97
Rot. Bonds5

About 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline

2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline (PubChem CID 63594077) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
PubChem CID63594077
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline
SMILESNc1cc(F)c(OC(F)F)cc1OCC1CCCCC1
InChIInChI=1S/C14H18F3NO2/c15-10-6-11(18)13(7-12(10)20-14(16)17)19-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8,18H2
InChIKeyMYYULYIFDDRQJR-UHFFFAOYSA-N
XLogP3.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline?
The IUPAC name of 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline (CID 63594077) is 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline.
What is the SMILES notation for 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline?
The canonical SMILES for 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline is Nc1cc(F)c(OC(F)F)cc1OCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline?
The InChIKey is MYYULYIFDDRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c15-10-6-11(18)13(7-12(10)20-14(16)17)19-8-9-4-2-1-3-5-9/h6-7,9,14H,1-5,8,18H2.
What are the key properties of 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline?
2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline has a molecular weight of 289.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-4-(difluoromethoxy)-5-fluoroaniline is sourced from PubChem (CID 63594077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).