1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol

C13H17F4NO3 — CID 106989570

IUPAC1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO3/c1-20-4-5-21-8-10(19)7-18-9-2-3-12(14)11(6-9)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3
InChIKeyWXSVZZAEMSEXCX-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.28
Rot. Bonds8

About 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol

1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106989570) has the molecular formula C13H17F4NO3 and a molecular weight of 311.28 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106989570
Molecular FormulaC13H17F4NO3
Molecular Weight311.28 g/mol
Exact Mass311.11
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H17F4NO3/c1-20-4-5-21-8-10(19)7-18-9-2-3-12(14)11(6-9)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3
InChIKeyWXSVZZAEMSEXCX-UHFFFAOYSA-N
XLogP2.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methylanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989211
1-(cyclopropylmethoxy)-3-[4-fluoro-3-(trifluoromethyl)anilino]propan-2-ol
CID 61228034
1-(2-methoxyethoxy)-3-(4-methylsulfanylanilino)propan-2-ol
CID 106989080
1-(2-methoxyethoxy)-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 106989058
1-(2-methoxyethoxy)-3-(naphthalen-2-ylamino)propan-2-ol
CID 106989395
1-(3-methoxyanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989238
1-[4-chloro-3-(trifluoromethyl)anilino]-3-(2-methylpropoxy)propan-2-ol
CID 60899678
1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989154
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
1-(3,4-difluoroanilino)-3-(4-methylpentoxy)propan-2-ol
CID 60898960
1-(4-fluoro-3-methoxyanilino)-3-(4-methylpentoxy)propan-2-ol
CID 114839425
4-fluoro-N-(2-methylbutyl)-3-(trifluoromethyl)aniline
CID 63453849

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol (CID 106989570) is 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)CNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is WXSVZZAEMSEXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-20-4-5-21-8-10(19)7-18-9-2-3-12(14)11(6-9)13(15,16)17/h2-3,6,10,18-19H,4-5,7-8H2,1H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol?
1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 311.28 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)anilino]-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106989570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).