N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline

C13H18F3NO — CID 43686735

IUPACN-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)C(C)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-9(2)10(3)17-11-4-6-12(7-5-11)18-8-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeySBQNVXAFHNTMBD-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.08
Rot. Bonds5

About N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline

N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43686735) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID43686735
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline
SMILESCC(C)C(C)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-9(2)10(3)17-11-4-6-12(7-5-11)18-8-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3
InChIKeySBQNVXAFHNTMBD-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline (CID 43686735) is N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline is CC(C)C(C)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is SBQNVXAFHNTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9(2)10(3)17-11-4-6-12(7-5-11)18-8-13(14,15)16/h4-7,9-10,17H,8H2,1-3H3.
What are the key properties of N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline?
N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43686735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).