N-(2-butoxyethyl)-2,3,4-trifluoroaniline

C12H16F3NO — CID 54956495

IUPACN-(2-butoxyethyl)-2,3,4-trifluoroaniline
SMILESCCCCOCCNc1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-2-3-7-17-8-6-16-10-5-4-9(13)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3
InChIKeyJQBPWZMKRAYIPV-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.33
Rot. Bonds7

About N-(2-butoxyethyl)-2,3,4-trifluoroaniline

N-(2-butoxyethyl)-2,3,4-trifluoroaniline (PubChem CID 54956495) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(2-butoxyethyl)-2,3,4-trifluoroaniline.

Molecular Properties

Compound NameN-(2-butoxyethyl)-2,3,4-trifluoroaniline
PubChem CID54956495
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-(2-butoxyethyl)-2,3,4-trifluoroaniline
SMILESCCCCOCCNc1ccc(F)c(F)c1F
InChIInChI=1S/C12H16F3NO/c1-2-3-7-17-8-6-16-10-5-4-9(13)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3
InChIKeyJQBPWZMKRAYIPV-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-Hydroxyethyl)aniline
CID 31235
N-Phenylglycine ethyl ester
CID 75190
4-fluoro-N-propylaniline
CID 22669157
3-Fluoro-4-morpholinoaniline
CID 1485330
N-ethyl-4-fluoroaniline
CID 4962184
4-(4-Fluorophenyl)morpholine
CID 11355855
2-((4-Fluorophenyl)amino)ethan-1-ol
CID 25791236
N-[2-(morpholin-4-yl)ethyl]aniline
CID 2737013
Ethyl 2-(4-fluoroanilino)acetate
CID 711751
4-fluoro-N-hexylaniline
CID 10932354
Aniline, N-((2-aminoethoxy)methyl)-
CID 211218
Ethanol, 2-anilino-, hydrochloride
CID 218691

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-2,3,4-trifluoroaniline?
The IUPAC name of N-(2-butoxyethyl)-2,3,4-trifluoroaniline (CID 54956495) is N-(2-butoxyethyl)-2,3,4-trifluoroaniline.
What is the SMILES notation for N-(2-butoxyethyl)-2,3,4-trifluoroaniline?
The canonical SMILES for N-(2-butoxyethyl)-2,3,4-trifluoroaniline is CCCCOCCNc1ccc(F)c(F)c1F.
What is the InChIKey of N-(2-butoxyethyl)-2,3,4-trifluoroaniline?
The InChIKey is JQBPWZMKRAYIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-3-7-17-8-6-16-10-5-4-9(13)11(14)12(10)15/h4-5,16H,2-3,6-8H2,1H3.
What are the key properties of N-(2-butoxyethyl)-2,3,4-trifluoroaniline?
N-(2-butoxyethyl)-2,3,4-trifluoroaniline has a molecular weight of 247.26 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-2,3,4-trifluoroaniline is sourced from PubChem (CID 54956495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).