1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine

C16H22F3NO2 — CID 135011394

IUPAC1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
SMILESC[C@@H](NC(CC1(C)OCCCO1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H22F3NO2/c1-12(13-7-4-3-5-8-13)20-14(16(17,18)19)11-15(2)21-9-6-10-22-15/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3/t12-,14?/m1/s1
InChIKeyBHICCFBVZOFJDV-PUODRLBUSA-N
MW317.35 g/mol
LogP3.81
Rot. Bonds5

About 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine

1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine (PubChem CID 135011394) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
PubChem CID135011394
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine
SMILESC[C@@H](NC(CC1(C)OCCCO1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H22F3NO2/c1-12(13-7-4-3-5-8-13)20-14(16(17,18)19)11-15(2)21-9-6-10-22-15/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3/t12-,14?/m1/s1
InChIKeyBHICCFBVZOFJDV-PUODRLBUSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine with MolForge

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Related Compounds

1-(1,3-dioxan-5-yl)-N-methyl-1-phenylmethanamine;hydrochloride
CID 12370006
N-((4-fluorophenyl)methyl)oxan-4-amine
CID 28958487
N-[(2-fluorophenyl)methyl]oxan-4-amine
CID 43608432
N-[(4-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 3145047
(7R,9S)-9-phenyl-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170411
(7R,9S)-9-(4-fluorophenyl)-7-(trifluoromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 12170412
Ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
CID 15487674
(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
ethyl (3R)-3-(benzylamino)-4,4,4-trifluorobutanoate
CID 44248480
(Z)-1,3,3,3-tetrafluoro-2-(methoxymethoxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-amine
CID 134920705
(Z)-1,3,3,3-tetrafluoro-2-(oxan-2-yloxy)-N-[(1R)-1-phenylethyl]prop-1-en-1-amine
CID 134920831

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine (CID 135011394) is 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine is C[C@@H](NC(CC1(C)OCCCO1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine?
The InChIKey is BHICCFBVZOFJDV-PUODRLBUSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-12(13-7-4-3-5-8-13)20-14(16(17,18)19)11-15(2)21-9-6-10-22-15/h3-5,7-8,12,14,20H,6,9-11H2,1-2H3/t12-,14?/m1/s1.
What are the key properties of 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine?
1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine has a molecular weight of 317.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(2-methyl-1,3-dioxan-2-yl)-N-[(1R)-1-phenylethyl]propan-2-amine is sourced from PubChem (CID 135011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).