N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline

C12H16F3NO2 — CID 112701030

IUPACN-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
SMILESCOCCCCNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-17-8-3-2-7-16-10-5-4-6-11(9-10)18-12(13,14)15/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyXSNVPOCNHXHRJK-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.42
Rot. Bonds7

About N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline

N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline (PubChem CID 112701030) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
PubChem CID112701030
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC NameN-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
SMILESCOCCCCNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO2/c1-17-8-3-2-7-16-10-5-4-6-11(9-10)18-12(13,14)15/h4-6,9,16H,2-3,7-8H2,1H3
InChIKeyXSNVPOCNHXHRJK-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethoxy)propyl]-3-(trifluoromethoxy)aniline
CID 103409365
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
N-(4-methoxybutyl)aniline
CID 13042774
3-methoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409360
3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
CID 104649803
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
3-methoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096032
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47490280
N-hexyl-3-methoxyaniline
CID 15500485
N-(2,2-diethoxyethyl)-3-(trifluoromethoxy)aniline
CID 70246305
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline?
The IUPAC name of N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline (CID 112701030) is N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline is COCCCCNc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline?
The InChIKey is XSNVPOCNHXHRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-17-8-3-2-7-16-10-5-4-6-11(9-10)18-12(13,14)15/h4-6,9,16H,2-3,7-8H2,1H3.
What are the key properties of N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline?
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline has a molecular weight of 263.26 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 112701030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).