3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline

C13H14ClF4NO — CID 171482140

IUPAC3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline
SMILESFc1ccc(NCC2CC(OCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C13H14ClF4NO/c14-11-5-9(1-2-12(11)15)19-6-8-3-10(4-8)20-7-13(16,17)18/h1-2,5,8,10,19H,3-4,6-7H2
InChIKeyBHUFTTSGFIDLTQ-UHFFFAOYSA-N
MW311.71 g/mol
LogP4.25
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline

3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline (PubChem CID 171482140) has the molecular formula C13H14ClF4NO and a molecular weight of 311.71 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline
PubChem CID171482140
Molecular FormulaC13H14ClF4NO
Molecular Weight311.71 g/mol
Exact Mass311.07
IUPAC Name3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline
SMILESFc1ccc(NCC2CC(OCC(F)(F)F)C2)cc1Cl
InChIInChI=1S/C13H14ClF4NO/c14-11-5-9(1-2-12(11)15)19-6-8-3-10(4-8)20-7-13(16,17)18/h1-2,5,8,10,19H,3-4,6-7H2
InChIKeyBHUFTTSGFIDLTQ-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.71
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline (CID 171482140) is 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline is Fc1ccc(NCC2CC(OCC(F)(F)F)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline?
The InChIKey is BHUFTTSGFIDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4NO/c14-11-5-9(1-2-12(11)15)19-6-8-3-10(4-8)20-7-13(16,17)18/h1-2,5,8,10,19H,3-4,6-7H2.
What are the key properties of 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline?
3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline has a molecular weight of 311.71 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline is sourced from PubChem (CID 171482140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).