(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol

C16H22F3NO3 — CID 134931243

IUPAC(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
SMILESCC1(C)OC[C@@H]([C@H](NCc2ccccc2)[C@H](CO)C(F)(F)F)O1
InChIInChI=1S/C16H22F3NO3/c1-15(2)22-10-13(23-15)14(12(9-21)16(17,18)19)20-8-11-6-4-3-5-7-11/h3-7,12-14,20-21H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyUYVRKMRYHFOJJO-MELADBBJSA-N
MW333.35 g/mol
LogP2.47
Rot. Bonds6

About (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol

(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol (PubChem CID 134931243) has the molecular formula C16H22F3NO3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
PubChem CID134931243
Molecular FormulaC16H22F3NO3
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
SMILESCC1(C)OC[C@@H]([C@H](NCc2ccccc2)[C@H](CO)C(F)(F)F)O1
InChIInChI=1S/C16H22F3NO3/c1-15(2)22-10-13(23-15)14(12(9-21)16(17,18)19)20-8-11-6-4-3-5-7-11/h3-7,12-14,20-21H,8-10H2,1-2H3/t12-,13-,14+/m0/s1
InChIKeyUYVRKMRYHFOJJO-MELADBBJSA-N
XLogP2.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(2R)-2-phenyl-2-[[(2R)-1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)propan-2-yl]amino]ethanol
CID 24950982
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(5R,6S)-2,2-dimethyl-6-[[(1R)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
CID 9838194
(3R,4S)-4-(((S)-1-Phenylethyl)amino)tetrahydrofuran-3-ol
CID 59896143
(3S,4R)-4-(((R)-1-Phenylethyl)amino)tetrahydrofuran-3-ol
CID 134861845
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
(2R,3S,4S,6S)-6-ethoxy-4-[[(1R)-1-phenylethyl]amino]-2-(trifluoromethyl)oxan-3-ol
CID 11559036
(2R,3R,4S,6S)-6-ethoxy-4-[[(1R)-1-phenylethyl]amino]-2-(trifluoromethyl)oxan-3-ol
CID 11609666
(3S)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-fluoropyrrolidin-3-ol
CID 69499638

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol (CID 134931243) is (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol is CC1(C)OC[C@@H]([C@H](NCc2ccccc2)[C@H](CO)C(F)(F)F)O1.
What is the InChIKey of (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol?
The InChIKey is UYVRKMRYHFOJJO-MELADBBJSA-N. The full InChI is InChI=1S/C16H22F3NO3/c1-15(2)22-10-13(23-15)14(12(9-21)16(17,18)19)20-8-11-6-4-3-5-7-11/h3-7,12-14,20-21H,8-10H2,1-2H3/t12-,13-,14+/m0/s1.
What are the key properties of (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol?
(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 333.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 134931243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).