1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine

C16H23F3N2O — CID 83981186

IUPAC1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOc1ccc(N2CCC(CC(C)NCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H23F3N2O/c1-12(20-11-16(17,18)19)9-13-7-8-21(10-13)14-3-5-15(22-2)6-4-14/h3-6,12-13,20H,7-11H2,1-2H3
InChIKeyBIXYCBZJNJBGIH-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.45
Rot. Bonds6

About 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine

1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine (PubChem CID 83981186) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine
PubChem CID83981186
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC Name1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine
SMILESCOc1ccc(N2CCC(CC(C)NCC(F)(F)F)C2)cc1
InChIInChI=1S/C16H23F3N2O/c1-12(20-11-16(17,18)19)9-13-7-8-21(10-13)14-3-5-15(22-2)6-4-14/h3-6,12-13,20H,7-11H2,1-2H3
InChIKeyBIXYCBZJNJBGIH-UHFFFAOYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-2-methylpropan-1-ol
CID 83981177
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
N-methyl-1-(1-phenylpyrrolidin-3-yl)propan-2-amine
CID 83981144
methyl 3-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]-2-methylpropanoate
CID 83982053
3-[1-(4-methoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981160
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110414099
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
N-ethyl-1-[1-(3-fluorophenyl)pyrrolidin-3-yl]propan-2-amine
CID 83981537
1-[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]-N-ethylpropan-2-amine
CID 83981873
tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981438
N-methyl-2-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]ethanamine
CID 112514852

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The IUPAC name of 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine (CID 83981186) is 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The canonical SMILES for 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine is COc1ccc(N2CCC(CC(C)NCC(F)(F)F)C2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
The InChIKey is BIXYCBZJNJBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-12(20-11-16(17,18)19)9-13-7-8-21(10-13)14-3-5-15(22-2)6-4-14/h3-6,12-13,20H,7-11H2,1-2H3.
What are the key properties of 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine?
1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine has a molecular weight of 316.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)pyrrolidin-3-yl]-N-(2,2,2-trifluoroethyl)propan-2-amine is sourced from PubChem (CID 83981186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).