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

C16H22F4N2 — CID 97230283

IUPAC(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESC[C@@H](Cc1ccc(F)cc1)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F4N2/c1-12(8-13-2-4-15(17)5-3-13)21-9-14-6-7-22(10-14)11-16(18,19)20/h2-5,12,14,21H,6-11H2,1H3/t12-,14-/m0/s1
InChIKeyWNNDRCJAHWBGGP-JSGCOSHPSA-N
MW318.36 g/mol
LogP3.23
Rot. Bonds6

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

(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 97230283) has the molecular formula C16H22F4N2 and a molecular weight of 318.36 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID97230283
Molecular FormulaC16H22F4N2
Molecular Weight318.36 g/mol
Exact Mass318.17
IUPAC Name(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESC[C@@H](Cc1ccc(F)cc1)NC[C@@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H22F4N2/c1-12(8-13-2-4-15(17)5-3-13)21-9-14-6-7-22(10-14)11-16(18,19)20/h2-5,12,14,21H,6-11H2,1H3/t12-,14-/m0/s1
InChIKeyWNNDRCJAHWBGGP-JSGCOSHPSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 84588050
1-(4-fluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-2-amine
CID 114829496
1-(2-methoxyphenyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 119165105
4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]propyl]phenol
CID 115494201
1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 115900778
1-thiophen-2-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855966
1-(3-bromothiophen-2-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60856326
1-pyridin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855968
1-cyclohexyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60856486
1-(2,5-dimethylthiophen-3-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855461
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 62593449
1-(4-fluorophenyl)-N-(piperidin-3-ylmethyl)propan-2-amine
CID 80555461

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 97230283) is (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is C[C@@H](Cc1ccc(F)cc1)NC[C@@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is WNNDRCJAHWBGGP-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22F4N2/c1-12(8-13-2-4-15(17)5-3-13)21-9-14-6-7-22(10-14)11-16(18,19)20/h2-5,12,14,21H,6-11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine?
(2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 318.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 97230283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).