2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline

C13H16F3NO — CID 62815537

IUPAC2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
SMILESCOC1CCCCC1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NO/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5H2,1H3
InChIKeyZNVIWQMXQSNQPQ-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.47
Rot. Bonds3

About 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline

2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline (PubChem CID 62815537) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
PubChem CID62815537
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
SMILESCOC1CCCCC1Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NO/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5H2,1H3
InChIKeyZNVIWQMXQSNQPQ-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline (CID 62815537) is 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline is COC1CCCCC1Nc1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline?
The InChIKey is ZNVIWQMXQSNQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-18-13-5-3-2-4-11(13)17-12-7-9(15)8(14)6-10(12)16/h6-7,11,13,17H,2-5H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline?
2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline has a molecular weight of 259.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline is sourced from PubChem (CID 62815537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).