2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C18H16F8N2O — CID 158004714

IUPAC2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1cccc(C(F)(F)F)c1F.OC1CCN(c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C11H11F4NO.C7H5F4N/c12-10-8(11(13,14)15)2-1-3-9(10)16-5-4-7(17)6-16;8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,7,17H,4-6H2;1-3H,12H2
InChIKeyFEDNREDNXUFARA-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.84
Rot. Bonds1

About 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 158004714) has the molecular formula C18H16F8N2O and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID158004714
Molecular FormulaC18H16F8N2O
Molecular Weight428.32 g/mol
Exact Mass428.11
IUPAC Name2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1cccc(C(F)(F)F)c1F.OC1CCN(c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C11H11F4NO.C7H5F4N/c12-10-8(11(13,14)15)2-1-3-9(10)16-5-4-7(17)6-16;8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,7,17H,4-6H2;1-3H,12H2
InChIKeyFEDNREDNXUFARA-UHFFFAOYSA-N
XLogP4.84
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 158004714) is 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Nc1cccc(C(F)(F)F)c1F.OC1CCN(c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is FEDNREDNXUFARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4NO.C7H5F4N/c12-10-8(11(13,14)15)2-1-3-9(10)16-5-4-7(17)6-16;8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,7,17H,4-6H2;1-3H,12H2.
What are the key properties of 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 428.32 g/mol, XLogP of 4.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(trifluoromethyl)aniline;1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 158004714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).