N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline

C14H18F3NO — CID 64850764

IUPACN-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline
SMILESCCOC1CC(Nc2cc(F)c(F)c(F)c2)C1(C)C
InChIInChI=1S/C14H18F3NO/c1-4-19-12-7-11(14(12,2)3)18-8-5-9(15)13(17)10(16)6-8/h5-6,11-12,18H,4,7H2,1-3H3
InChIKeyPNYCZKMPBGTBMC-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.72
Rot. Bonds4

About N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline

N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline (PubChem CID 64850764) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline
PubChem CID64850764
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC NameN-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline
SMILESCCOC1CC(Nc2cc(F)c(F)c(F)c2)C1(C)C
InChIInChI=1S/C14H18F3NO/c1-4-19-12-7-11(14(12,2)3)18-8-5-9(15)13(17)10(16)6-8/h5-6,11-12,18H,4,7H2,1-3H3
InChIKeyPNYCZKMPBGTBMC-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4-dimethylaniline
CID 64850915
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoroaniline
CID 64851695
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
N-(3-ethoxy-2,2-dimethylcyclobutyl)thiophen-3-amine
CID 66351674
2-N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-fluorobenzene-1,2-diamine
CID 114118711
2-[4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenyl]ethanol
CID 64850757
5-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-2,4-difluorobenzamide
CID 64851902
2-chloro-4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenol
CID 107678106
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 64850321
[2-ethoxy-5-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]phenyl]methanol
CID 64851150
4-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-fluoroaniline
CID 64851379
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-pyrrol-1-ylaniline
CID 64852701

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline?
The IUPAC name of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline (CID 64850764) is N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline.
What is the SMILES notation for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline?
The canonical SMILES for N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline is CCOC1CC(Nc2cc(F)c(F)c(F)c2)C1(C)C.
What is the InChIKey of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline?
The InChIKey is PNYCZKMPBGTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-4-19-12-7-11(14(12,2)3)18-8-5-9(15)13(17)10(16)6-8/h5-6,11-12,18H,4,7H2,1-3H3.
What are the key properties of N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline?
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3,4,5-trifluoroaniline has a molecular weight of 273.30 g/mol, XLogP of 3.72, 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)-3,4,5-trifluoroaniline is sourced from PubChem (CID 64850764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).