2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol

C14H19F3N2O — CID 114797152

IUPAC2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
SMILESNc1ccc(CN2CCC(CCO)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)13-7-12(18)2-1-11(13)9-19-5-3-10(8-19)4-6-20/h1-2,7,10,20H,3-6,8-9,18H2
InChIKeyJWRGVMNXJGVMQN-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.49
Rot. Bonds4

About 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol

2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol (PubChem CID 114797152) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
PubChem CID114797152
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol
SMILESNc1ccc(CN2CCC(CCO)C2)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2O/c15-14(16,17)13-7-12(18)2-1-11(13)9-19-5-3-10(8-19)4-6-20/h1-2,7,10,20H,3-6,8-9,18H2
InChIKeyJWRGVMNXJGVMQN-UHFFFAOYSA-N
XLogP2.49
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
4-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81118061
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 81116639
2-[1-[(4-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethanol
CID 114799922
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 138556275
2-[1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyrrolidin-3-yl]ethanol
CID 102663114
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
2-[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 114796888
4-[[3-[dimethyl(propan-2-yl)silyl]oxypiperidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 90135394
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
4-fluoro-2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114797722
[1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanol
CID 112624050

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol (CID 114797152) is 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol is Nc1ccc(CN2CCC(CCO)C2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol?
The InChIKey is JWRGVMNXJGVMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c15-14(16,17)13-7-12(18)2-1-11(13)9-19-5-3-10(8-19)4-6-20/h1-2,7,10,20H,3-6,8-9,18H2.
What are the key properties of 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol?
2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol has a molecular weight of 288.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114797152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).