2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline

C14H19ClFNO — CID 64851321

IUPAC2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline
SMILESCCOC1CC(Nc2ccc(F)cc2Cl)C1(C)C
InChIInChI=1S/C14H19ClFNO/c1-4-18-13-8-12(14(13,2)3)17-11-6-5-9(16)7-10(11)15/h5-7,12-13,17H,4,8H2,1-3H3
InChIKeyRCDYITXEEPUIEC-UHFFFAOYSA-N
MW271.76 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline

2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline (PubChem CID 64851321) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline
PubChem CID64851321
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline
SMILESCCOC1CC(Nc2ccc(F)cc2Cl)C1(C)C
InChIInChI=1S/C14H19ClFNO/c1-4-18-13-8-12(14(13,2)3)17-11-6-5-9(16)7-10(11)15/h5-7,12-13,17H,4,8H2,1-3H3
InChIKeyRCDYITXEEPUIEC-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline?
The IUPAC name of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline (CID 64851321) is 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline.
What is the SMILES notation for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline?
The canonical SMILES for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline is CCOC1CC(Nc2ccc(F)cc2Cl)C1(C)C.
What is the InChIKey of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline?
The InChIKey is RCDYITXEEPUIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-4-18-13-8-12(14(13,2)3)17-11-6-5-9(16)7-10(11)15/h5-7,12-13,17H,4,8H2,1-3H3.
What are the key properties of 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline?
2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline has a molecular weight of 271.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluoroaniline is sourced from PubChem (CID 64851321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).