3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline

C17H16ClF3N2O — CID 142522162

IUPAC3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1
InChIInChI=1S/C17H16ClF3N2O/c18-15-9-12(22)4-5-16(15)24-14-6-7-23(10-14)13-3-1-2-11(8-13)17(19,20)21/h1-5,8-9,14H,6-7,10,22H2/t14-/m0/s1
InChIKeyDYZHGRFAJQGYBS-AWEZNQCLSA-N
MW356.78 g/mol
LogP4.60
Rot. Bonds3

About 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline

3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline (PubChem CID 142522162) has the molecular formula C17H16ClF3N2O and a molecular weight of 356.78 g/mol. Its IUPAC name is 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline.

Molecular Properties

Compound Name3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
PubChem CID142522162
Molecular FormulaC17H16ClF3N2O
Molecular Weight356.78 g/mol
Exact Mass356.09
IUPAC Name3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline
SMILESNc1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1
InChIInChI=1S/C17H16ClF3N2O/c18-15-9-12(22)4-5-16(15)24-14-6-7-23(10-14)13-3-1-2-11(8-13)17(19,20)21/h1-5,8-9,14H,6-7,10,22H2/t14-/m0/s1
InChIKeyDYZHGRFAJQGYBS-AWEZNQCLSA-N
XLogP4.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.78
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 137455260
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyaniline
CID 142522061
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
CID 137455065
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
3-chloro-4-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]oxypyridine
CID 166605932
4-[1-(3-bromophenyl)pyrrolidin-3-yl]oxyaniline
CID 84609573
3-chloro-4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]oxyaniline
CID 142522199
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
N-ethyl-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 43315146
2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 43175754
3-fluoro-4-(1-phenylpiperidin-4-yl)oxyaniline
CID 137455233

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline?
The IUPAC name of 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline (CID 142522162) is 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline.
What is the SMILES notation for 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline?
The canonical SMILES for 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline is Nc1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)c3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline?
The InChIKey is DYZHGRFAJQGYBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16ClF3N2O/c18-15-9-12(22)4-5-16(15)24-14-6-7-23(10-14)13-3-1-2-11(8-13)17(19,20)21/h1-5,8-9,14H,6-7,10,22H2/t14-/m0/s1.
What are the key properties of 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline?
3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline has a molecular weight of 356.78 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3S)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyaniline is sourced from PubChem (CID 142522162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).