5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline

C14H20ClFN2 — CID 66078634

IUPAC5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline
SMILESCCC1CCCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H20ClFN2/c1-2-10-4-3-6-18(7-5-10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3
InChIKeyFVIXRRSRMYBVDT-UHFFFAOYSA-N
MW270.78 g/mol
LogP4.08
Rot. Bonds2

About 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline

5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline (PubChem CID 66078634) has the molecular formula C14H20ClFN2 and a molecular weight of 270.78 g/mol. Its IUPAC name is 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline
PubChem CID66078634
Molecular FormulaC14H20ClFN2
Molecular Weight270.78 g/mol
Exact Mass270.13
IUPAC Name5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline
SMILESCCC1CCCN(c2cc(F)c(Cl)cc2N)CC1
InChIInChI=1S/C14H20ClFN2/c1-2-10-4-3-6-18(7-5-10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3
InChIKeyFVIXRRSRMYBVDT-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 54.08
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 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline (CID 66078634) is 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline is CCC1CCCN(c2cc(F)c(Cl)cc2N)CC1.
What is the InChIKey of 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline?
The InChIKey is FVIXRRSRMYBVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2/c1-2-10-4-3-6-18(7-5-10)14-9-12(16)11(15)8-13(14)17/h8-10H,2-7,17H2,1H3.
What are the key properties of 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline?
5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline has a molecular weight of 270.78 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-ethylazepan-1-yl)-4-fluoroaniline is sourced from PubChem (CID 66078634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).