N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline

C12H16F3NO — CID 43686731

IUPACN-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCC(C)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-3-9(2)16-10-4-6-11(7-5-10)17-8-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3
InChIKeyOJPLNCVBUKODNQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.84
Rot. Bonds5

About N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline

N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline (PubChem CID 43686731) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound NameN-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
PubChem CID43686731
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline
SMILESCCC(C)Nc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-3-9(2)16-10-4-6-11(7-5-10)17-8-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3
InChIKeyOJPLNCVBUKODNQ-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.84
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-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline (CID 43686731) is N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline is CCC(C)Nc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is OJPLNCVBUKODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-9(2)16-10-4-6-11(7-5-10)17-8-12(13,14)15/h4-7,9,16H,3,8H2,1-2H3.
What are the key properties of N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline?
N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 43686731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).