N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C19H26F3NO2 — CID 10861242

IUPACN-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C19H26F3NO2/c1-6-10-15(18(3,4)5)25-16(14-11-8-7-9-12-14)13(2)23-17(24)19(20,21)22/h6-9,11-13,15-16H,1,10H2,2-5H3,(H,23,24)/t13-,15+,16+/m1/s1
InChIKeyLAPPMKIAYJBNHP-KBMXLJTQSA-N
MW357.42 g/mol
LogP4.80
Rot. Bonds7

About N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 10861242) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID10861242
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC NameN-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C19H26F3NO2/c1-6-10-15(18(3,4)5)25-16(14-11-8-7-9-12-14)13(2)23-17(24)19(20,21)22/h6-9,11-13,15-16H,1,10H2,2-5H3,(H,23,24)/t13-,15+,16+/m1/s1
InChIKeyLAPPMKIAYJBNHP-KBMXLJTQSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 10861242) is N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=CC[C@H](O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is LAPPMKIAYJBNHP-KBMXLJTQSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-6-10-15(18(3,4)5)25-16(14-11-8-7-9-12-14)13(2)23-17(24)19(20,21)22/h6-9,11-13,15-16H,1,10H2,2-5H3,(H,23,24)/t13-,15+,16+/m1/s1.
What are the key properties of N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 357.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[(3S)-2,2-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10861242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).