2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline

C13H17F4NO2 — CID 103409498

IUPAC2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
SMILESCOCCOCCCNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NO2/c1-19-7-8-20-6-2-5-18-12-9-10(13(15,16)17)3-4-11(12)14/h3-4,9,18H,2,5-8H2,1H3
InChIKeyVYUOZYWXPWCVBQ-UHFFFAOYSA-N
MW295.28 g/mol
LogP3.31
Rot. Bonds8

About 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline

2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline (PubChem CID 103409498) has the molecular formula C13H17F4NO2 and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
PubChem CID103409498
Molecular FormulaC13H17F4NO2
Molecular Weight295.28 g/mol
Exact Mass295.12
IUPAC Name2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline
SMILESCOCCOCCCNc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H17F4NO2/c1-19-7-8-20-6-2-5-18-12-9-10(13(15,16)17)3-4-11(12)14/h3-4,9,18H,2,5-8H2,1H3
InChIKeyVYUOZYWXPWCVBQ-UHFFFAOYSA-N
XLogP3.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 53.31
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

methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
4-[2-fluoro-5-(trifluoromethyl)anilino]butan-1-ol
CID 63036135
4-tert-butyl-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409298
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
2-fluoro-N-(3-phenylpropyl)-5-(trifluoromethyl)aniline
CID 63462918
4-fluoro-2-iodo-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409573
5-bromo-2-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178584
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethoxy)aniline
CID 103409328
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
2-fluoro-N-(1-methoxypropan-2-yl)-5-(trifluoromethyl)aniline
CID 55144774
4-chloro-2-fluoro-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961611
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline (CID 103409498) is 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline is COCCOCCCNc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline?
The InChIKey is VYUOZYWXPWCVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO2/c1-19-7-8-20-6-2-5-18-12-9-10(13(15,16)17)3-4-11(12)14/h3-4,9,18H,2,5-8H2,1H3.
What are the key properties of 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline?
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline has a molecular weight of 295.28 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 103409498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).