(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol

C14H25F3N2O — CID 124732322

IUPAC(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCC[C@H](N2CCCC2)CC1)C(F)(F)F
InChIInChI=1S/C14H25F3N2O/c1-13(20,14(15,16)17)11-18-7-4-5-12(6-10-18)19-8-2-3-9-19/h12,20H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyJLZUANGPJBZBJM-STQMWFEESA-N
MW294.36 g/mol
LogP2.25
Rot. Bonds3

About (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol

(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol (PubChem CID 124732322) has the molecular formula C14H25F3N2O and a molecular weight of 294.36 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol
PubChem CID124732322
Molecular FormulaC14H25F3N2O
Molecular Weight294.36 g/mol
Exact Mass294.19
IUPAC Name(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol
SMILESC[C@](O)(CN1CCC[C@H](N2CCCC2)CC1)C(F)(F)F
InChIInChI=1S/C14H25F3N2O/c1-13(20,14(15,16)17)11-18-7-4-5-12(6-10-18)19-8-2-3-9-19/h12,20H,2-11H2,1H3/t12-,13-/m0/s1
InChIKeyJLZUANGPJBZBJM-STQMWFEESA-N
XLogP2.25
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol with MolForge

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Related Compounds

1-(4-cycloheptylpiperazin-1-yl)-2-methylpropan-2-ol
CID 82929861
N,3,3-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)butan-2-amine
CID 66454712
1,1,1-trifluoro-2-methyl-3-(2-methylpyrrolidin-1-yl)propan-2-ol
CID 130487919
(2S)-1,1,1-trifluoro-2-methyl-3-[(3S)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-2-ol
CID 124874371
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane
CID 122139895
(3R)-3-pyrrolidin-1-yl-1-(2,2,3,3-tetrafluoropropyl)piperidine
CID 95634847
1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
CID 65003379
(3R)-1-ethyl-3-(4-piperidin-1-ylpiperidin-1-yl)piperidine
CID 39801895
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 64791067
1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-one
CID 58870209

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol (CID 124732322) is (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol is C[C@](O)(CN1CCC[C@H](N2CCCC2)CC1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol?
The InChIKey is JLZUANGPJBZBJM-STQMWFEESA-N. The full InChI is InChI=1S/C14H25F3N2O/c1-13(20,14(15,16)17)11-18-7-4-5-12(6-10-18)19-8-2-3-9-19/h12,20H,2-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol has a molecular weight of 294.36 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-methyl-3-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]propan-2-ol is sourced from PubChem (CID 124732322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).