2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide

C18H24F3NO3 — CID 101101357

IUPAC2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC=CC[C@@](C)(CCO)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-4-10-17(3,11-12-23)25-15(14-8-6-5-7-9-14)13(2)22-16(24)18(19,20)21/h4-9,13,15,23H,1,10-12H2,2-3H3,(H,22,24)/t13-,15+,17-/m0/s1
InChIKeyISPBPIGKUFQQAT-LXZKKBNFSA-N
MW359.39 g/mol
LogP3.53
Rot. Bonds9

About 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide

2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide (PubChem CID 101101357) has the molecular formula C18H24F3NO3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
PubChem CID101101357
Molecular FormulaC18H24F3NO3
Molecular Weight359.39 g/mol
Exact Mass359.17
IUPAC Name2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC=CC[C@@](C)(CCO)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C18H24F3NO3/c1-4-10-17(3,11-12-23)25-15(14-8-6-5-7-9-14)13(2)22-16(24)18(19,20)21/h4-9,13,15,23H,1,10-12H2,2-3H3,(H,22,24)/t13-,15+,17-/m0/s1
InChIKeyISPBPIGKUFQQAT-LXZKKBNFSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-6-phenyl-3-morpholinone
CID 21789
(+/-)N-(1-methyl-2-hydroxy-2-phenyl-ethyl) arachidonyl amine
CID 5283415
N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 23586202
(Z)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]octadec-9-enamide
CID 172454681
N-(2-hydroxy-2-phenylethyl)acetamide
CID 270963
2-Amino-1-phenylethanol, N,O-bis(pentafluoropropionyl)-
CID 53755055
benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate
CID 20747026
N-[(2R,4R)-1-hydroxy-4-methoxy-4-phenylbutan-2-yl]dodecanamide
CID 11810947
2,2,2-trifluoro-N-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetamide
CID 22769513
N-[(2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-3-methylbutanamide
CID 44421786
2-phenylmethoxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]acetamide
CID 44434264
N-(2-methoxy-2-phenylbutyl)acetamide
CID 71810717

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide (CID 101101357) is 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide is C=CC[C@@](C)(CCO)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide?
The InChIKey is ISPBPIGKUFQQAT-LXZKKBNFSA-N. The full InChI is InChI=1S/C18H24F3NO3/c1-4-10-17(3,11-12-23)25-15(14-8-6-5-7-9-14)13(2)22-16(24)18(19,20)21/h4-9,13,15,23H,1,10-12H2,2-3H3,(H,22,24)/t13-,15+,17-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide has a molecular weight of 359.39 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-1-hydroxy-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 101101357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).