4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

C13H17F3N2O — CID 164559846

IUPAC4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCO[C@H]1CCN(Cc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O/c1-19-11-4-5-18(8-11)7-9-2-3-10(17)6-12(9)13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3/t11-/m0/s1
InChIKeyOULWYDGEPRNBSR-NSHDSACASA-N
MW274.29 g/mol
LogP2.51
Rot. Bonds3

About 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline

4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 164559846) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID164559846
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCO[C@H]1CCN(Cc2ccc(N)cc2C(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O/c1-19-11-4-5-18(8-11)7-9-2-3-10(17)6-12(9)13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3/t11-/m0/s1
InChIKeyOULWYDGEPRNBSR-NSHDSACASA-N
XLogP2.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.51
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

4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
4-[[3-[dimethyl(propan-2-yl)silyl]oxypiperidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 90135394
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
CID 114797152
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
4-[(3-methoxypyrrolidin-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 103542210
3-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 107208226
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 172647888
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 164558687
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 139550677
4-bromo-3-[(4-methoxypiperidin-1-yl)methyl]aniline
CID 113281282

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline (CID 164559846) is 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is CO[C@H]1CCN(Cc2ccc(N)cc2C(F)(F)F)C1.
What is the InChIKey of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is OULWYDGEPRNBSR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-19-11-4-5-18(8-11)7-9-2-3-10(17)6-12(9)13(14,15)16/h2-3,6,11H,4-5,7-8,17H2,1H3/t11-/m0/s1.
What are the key properties of 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline?
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 274.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 164559846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).