2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol

C14H17F3O3 — CID 170115292

IUPAC2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
SMILESC=CCCC(OCc1ccccc1)(C(O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-2-3-9-13(12(18)19,14(15,16)17)20-10-11-7-5-4-6-8-11/h2,4-8,12,18-19H,1,3,9-10H2
InChIKeyJSUGXFLMGDWGEP-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.78
Rot. Bonds7

About 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol

2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol (PubChem CID 170115292) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol.

Molecular Properties

Compound Name2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
PubChem CID170115292
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol
SMILESC=CCCC(OCc1ccccc1)(C(O)O)C(F)(F)F
InChIInChI=1S/C14H17F3O3/c1-2-3-9-13(12(18)19,14(15,16)17)20-10-11-7-5-4-6-8-11/h2,4-8,12,18-19H,1,3,9-10H2
InChIKeyJSUGXFLMGDWGEP-UHFFFAOYSA-N
XLogP2.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-phenylmethoxy-3-(trifluoromethyl)hept-6-en-2-one
CID 163507187
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
1,1,1-trifluoropent-4-en-2-yloxymethylbenzene
CID 175434069
(3R)-1-phenylmethoxyhept-6-en-3-ol
CID 59371366
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
CID 101219986
(3R,4S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)nona-1,8-dien-5-ol
CID 24769876
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
(2S)-1-phenylhex-5-en-2-ol
CID 102339258

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol?
The IUPAC name of 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol (CID 170115292) is 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol.
What is the SMILES notation for 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol?
The canonical SMILES for 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol is C=CCCC(OCc1ccccc1)(C(O)O)C(F)(F)F.
What is the InChIKey of 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol?
The InChIKey is JSUGXFLMGDWGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-2-3-9-13(12(18)19,14(15,16)17)20-10-11-7-5-4-6-8-11/h2,4-8,12,18-19H,1,3,9-10H2.
What are the key properties of 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol?
2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol has a molecular weight of 290.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-2-(trifluoromethyl)hex-5-ene-1,1-diol is sourced from PubChem (CID 170115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).