4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline

C16H21F2N — CID 90714676

IUPAC4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline
SMILESC=CC1CCC(C(C)c2ccc(N)c(F)c2F)CC1
InChIInChI=1S/C16H21F2N/c1-3-11-4-6-12(7-5-11)10(2)13-8-9-14(19)16(18)15(13)17/h3,8-12H,1,4-7,19H2,2H3
InChIKeyQEDXFKPRGWSZSM-UHFFFAOYSA-N
MW265.35 g/mol
LogP4.64
Rot. Bonds3

About 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline

4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline (PubChem CID 90714676) has the molecular formula C16H21F2N and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline.

Molecular Properties

Compound Name4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline
PubChem CID90714676
Molecular FormulaC16H21F2N
Molecular Weight265.35 g/mol
Exact Mass265.16
IUPAC Name4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline
SMILESC=CC1CCC(C(C)c2ccc(N)c(F)c2F)CC1
InChIInChI=1S/C16H21F2N/c1-3-11-4-6-12(7-5-11)10(2)13-8-9-14(19)16(18)15(13)17/h3,8-12H,1,4-7,19H2,2H3
InChIKeyQEDXFKPRGWSZSM-UHFFFAOYSA-N
XLogP4.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline?
The IUPAC name of 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline (CID 90714676) is 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline.
What is the SMILES notation for 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline?
The canonical SMILES for 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline is C=CC1CCC(C(C)c2ccc(N)c(F)c2F)CC1.
What is the InChIKey of 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline?
The InChIKey is QEDXFKPRGWSZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N/c1-3-11-4-6-12(7-5-11)10(2)13-8-9-14(19)16(18)15(13)17/h3,8-12H,1,4-7,19H2,2H3.
What are the key properties of 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline?
4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline has a molecular weight of 265.35 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethenylcyclohexyl)ethyl]-2,3-difluoroaniline is sourced from PubChem (CID 90714676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).