4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline

C17H17F3N2O — CID 58008274

IUPAC4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(N2CCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)23-14-6-3-12(4-7-14)15-11-13(21)5-8-16(15)22-9-1-2-10-22/h3-8,11H,1-2,9-10,21H2
InChIKeyDPWURNRGNIXRIZ-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.43
Rot. Bonds3

About 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline

4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline (PubChem CID 58008274) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
PubChem CID58008274
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline
SMILESNc1ccc(N2CCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)23-14-6-3-12(4-7-14)15-11-13(21)5-8-16(15)22-9-1-2-10-22/h3-8,11H,1-2,9-10,21H2
InChIKeyDPWURNRGNIXRIZ-UHFFFAOYSA-N
XLogP4.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[4-(trifluoromethoxy)phenyl]aniline
CID 112694313
3-phenyl-4-pyrrolidin-1-ylaniline
CID 18371751
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
4-piperidin-1-yl-2,6-bis[4-(trifluoromethoxy)phenyl]pyridine
CID 11634401
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
2-piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3537747
(S)-(4-pyrrolidin-1-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171252024
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
2-(4-fluorophenyl)-5-(trifluoromethoxy)aniline
CID 146015322
6-methoxy-5-[4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086741
[2-(azepan-1-yl)-6-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 118156652
3-(2-methoxypyrimidin-5-yl)-4-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 123866458

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The IUPAC name of 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline (CID 58008274) is 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline.
What is the SMILES notation for 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The canonical SMILES for 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline is Nc1ccc(N2CCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
The InChIKey is DPWURNRGNIXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)23-14-6-3-12(4-7-14)15-11-13(21)5-8-16(15)22-9-1-2-10-22/h3-8,11H,1-2,9-10,21H2.
What are the key properties of 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline?
4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline has a molecular weight of 322.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-3-[4-(trifluoromethoxy)phenyl]aniline is sourced from PubChem (CID 58008274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).