N-hexyl-2-(trifluoromethoxy)aniline

C13H18F3NO — CID 29006590

IUPACN-hexyl-2-(trifluoromethoxy)aniline
SMILESCCCCCCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-3-4-7-10-17-11-8-5-6-9-12(11)18-13(14,15)16/h5-6,8-9,17H,2-4,7,10H2,1H3
InChIKeyOZNHCZLFYCYAFC-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.58
Rot. Bonds7

About N-hexyl-2-(trifluoromethoxy)aniline

N-hexyl-2-(trifluoromethoxy)aniline (PubChem CID 29006590) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-hexyl-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-hexyl-2-(trifluoromethoxy)aniline
PubChem CID29006590
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-hexyl-2-(trifluoromethoxy)aniline
SMILESCCCCCCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-3-4-7-10-17-11-8-5-6-9-12(11)18-13(14,15)16/h5-6,8-9,17H,2-4,7,10H2,1H3
InChIKeyOZNHCZLFYCYAFC-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-(trifluoromethoxy)aniline?
The IUPAC name of N-hexyl-2-(trifluoromethoxy)aniline (CID 29006590) is N-hexyl-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-hexyl-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-hexyl-2-(trifluoromethoxy)aniline is CCCCCCNc1ccccc1OC(F)(F)F.
What is the InChIKey of N-hexyl-2-(trifluoromethoxy)aniline?
The InChIKey is OZNHCZLFYCYAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-3-4-7-10-17-11-8-5-6-9-12(11)18-13(14,15)16/h5-6,8-9,17H,2-4,7,10H2,1H3.
What are the key properties of N-hexyl-2-(trifluoromethoxy)aniline?
N-hexyl-2-(trifluoromethoxy)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 29006590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).