[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene

C16H21F3O — CID 139376251

IUPAC[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene
SMILESC/C=C/C[C@H]([C@@H](CC)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3O/c1-3-5-11-14(16(17,18)19)15(4-2)20-12-13-9-7-6-8-10-13/h3,5-10,14-15H,4,11-12H2,1-2H3/b5-3+/t14-,15-/m1/s1
InChIKeyPUMIMCHWAYNMFL-UJOCRUBTSA-N
MW286.34 g/mol
LogP5.13
Rot. Bonds7

About [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene

[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene (PubChem CID 139376251) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene
PubChem CID139376251
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene
SMILESC/C=C/C[C@H]([C@@H](CC)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H21F3O/c1-3-5-11-14(16(17,18)19)15(4-2)20-12-13-9-7-6-8-10-13/h3,5-10,14-15H,4,11-12H2,1-2H3/b5-3+/t14-,15-/m1/s1
InChIKeyPUMIMCHWAYNMFL-UJOCRUBTSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-2-(trifluoromethylsulfonyloxy)hex-4-enoate
CID 11035557
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
N-[(E)-2-[(2S)-3,3-dimethoxy-2-phenylmethoxypropyl]hex-4-enyl]hydroxylamine
CID 11163104
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2S,4S)-4-methyl-2-[(1R)-1-phenylmethoxypropyl]hexan-1-ol
CID 101222253
(Z,2R)-1-phenylmethoxyhex-4-en-2-ol
CID 10352950
(3R,4S,5S)-5-amino-4-phenylmethoxy-3-(trifluoromethyl)hexanoic acid
CID 125426933
2,2-difluoro-1-phenylmethoxybutan-1-amine
CID 54533469
3-hydroxy-4-phenylmethoxyhexanoic acid
CID 70028361
butan-2-yloxymethylbenzene;ethane
CID 161043537
trimethyl-[(3S)-4,4,4-trifluoro-3-phenylmethoxybut-1-ynyl]silane
CID 11781130

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene?
The IUPAC name of [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene (CID 139376251) is [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene.
What is the SMILES notation for [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene?
The canonical SMILES for [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene is C/C=C/C[C@H]([C@@H](CC)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene?
The InChIKey is PUMIMCHWAYNMFL-UJOCRUBTSA-N. The full InChI is InChI=1S/C16H21F3O/c1-3-5-11-14(16(17,18)19)15(4-2)20-12-13-9-7-6-8-10-13/h3,5-10,14-15H,4,11-12H2,1-2H3/b5-3+/t14-,15-/m1/s1.
What are the key properties of [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene?
[(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene has a molecular weight of 286.34 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-4-(trifluoromethyl)oct-6-en-3-yl]oxymethylbenzene is sourced from PubChem (CID 139376251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).