N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline

C15H22FNO — CID 64853264

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
SMILESCCOC1CC(Nc2ccc(C)cc2F)C1(C)C
InChIInChI=1S/C15H22FNO/c1-5-18-14-9-13(15(14,3)4)17-12-7-6-10(2)8-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3
InChIKeyTWZLXHWUFCVFAA-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.75
Rot. Bonds4

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline (PubChem CID 64853264) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
PubChem CID64853264
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
SMILESCCOC1CC(Nc2ccc(C)cc2F)C1(C)C
InChIInChI=1S/C15H22FNO/c1-5-18-14-9-13(15(14,3)4)17-12-7-6-10(2)8-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3
InChIKeyTWZLXHWUFCVFAA-UHFFFAOYSA-N
XLogP3.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline (CID 64853264) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline is CCOC1CC(Nc2ccc(C)cc2F)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline?
The InChIKey is TWZLXHWUFCVFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-5-18-14-9-13(15(14,3)4)17-12-7-6-10(2)8-11(12)16/h6-8,13-14,17H,5,9H2,1-4H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline has a molecular weight of 251.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline is sourced from PubChem (CID 64853264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).