1,1,1-trifluoropent-4-en-2-yloxymethylbenzene

C12H13F3O — CID 175434069

IUPAC1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
SMILESC=CCC(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-6-11(12(13,14)15)16-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2
InChIKeyXQEJQAIBEKZXJH-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.71
Rot. Bonds5

About 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene

1,1,1-trifluoropent-4-en-2-yloxymethylbenzene (PubChem CID 175434069) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene.

Molecular Properties

Compound Name1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
PubChem CID175434069
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
SMILESC=CCC(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-6-11(12(13,14)15)16-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2
InChIKeyXQEJQAIBEKZXJH-UHFFFAOYSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.71
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

(4R,6R)-5,5-dimethyl-6-phenylmethoxynona-1,8-dien-4-ol
CID 25018953
(3,3-difluoro-2-prop-2-enoxypent-4-enoxy)methylbenzene
CID 10978456
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
octa-1,7-dien-4-yloxymethylbenzene
CID 90067703
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
(1R,3R)-2,2-difluoro-1-(4-fluorophenyl)-1-phenylmethoxyhex-5-en-3-ol
CID 15856347
benzyl 5,5,5-trifluoro-4-phenylmethoxypentanoate
CID 121340314
[(2S)-2-fluoropent-4-enoxy]methylbenzene
CID 166140557
1-methyl-4-(1-phenylmethoxybut-3-enyl)benzene
CID 100950686
1-[(1E)-5-phenylmethoxyocta-1,7-dienyl]-4-(trifluoromethyl)benzene
CID 101238624
1-fluoro-4-[(2S)-2-phenylmethoxypent-4-enoxy]benzene
CID 129387965
(2S,3S)-N-benzyl-1,2-bis(phenylmethoxy)hex-5-en-3-amine
CID 101218139

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene?
The IUPAC name of 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene (CID 175434069) is 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene.
What is the SMILES notation for 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene?
The canonical SMILES for 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene is C=CCC(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene?
The InChIKey is XQEJQAIBEKZXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-2-6-11(12(13,14)15)16-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2.
What are the key properties of 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene?
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene has a molecular weight of 230.23 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropent-4-en-2-yloxymethylbenzene is sourced from PubChem (CID 175434069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).