N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline

C15H22F3NO — CID 43689164

IUPACN-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)CCC(C)Nc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-11(2)8-9-12(3)19-13-6-4-5-7-14(13)20-10-15(16,17)18/h4-7,11-12,19H,8-10H2,1-3H3
InChIKeyKLLTYCIMZSXOTB-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.86
Rot. Bonds7

About N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline

N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43689164) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID43689164
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)CCC(C)Nc1ccccc1OCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-11(2)8-9-12(3)19-13-6-4-5-7-14(13)20-10-15(16,17)18/h4-7,11-12,19H,8-10H2,1-3H3
InChIKeyKLLTYCIMZSXOTB-UHFFFAOYSA-N
XLogP4.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline (CID 43689164) is N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline is CC(C)CCC(C)Nc1ccccc1OCC(F)(F)F.
What is the InChIKey of N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is KLLTYCIMZSXOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-11(2)8-9-12(3)19-13-6-4-5-7-14(13)20-10-15(16,17)18/h4-7,11-12,19H,8-10H2,1-3H3.
What are the key properties of N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline?
N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 289.34 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43689164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).