2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol

C12H17F3O2 — CID 162550543

IUPAC2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol
SMILESCCC(CO)COC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O2/c1-2-9(7-16)8-17-11-5-3-10(4-6-11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyTVBZNHMEBDBVIW-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.19
Rot. Bonds5

About 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol

2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol (PubChem CID 162550543) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol
PubChem CID162550543
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol
SMILESCCC(CO)COC1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H17F3O2/c1-2-9(7-16)8-17-11-5-3-10(4-6-11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3
InChIKeyTVBZNHMEBDBVIW-UHFFFAOYSA-N
XLogP3.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(E,2Z)-2-ethylidene-4-(trifluoromethoxy)hex-3-enyl]butane-1,3-diol
CID 145481342
2-(5-Fluoro-2-methoxycyclohexa-2,4-dien-1-yl)ethanol
CID 163596927
(3Z,5E)-3-(2-fluoroethyl)-6-methoxy-5,7-dimethylnona-3,5-dien-1-ol
CID 166671027
(2-Methoxy-5-methylcyclohexa-2,4-dien-1-yl)methanol
CID 14446832
1-[4-Methyl-5-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]pentan-2-ol
CID 162552835
(2-Ethoxy-5-methyl-6-methylidenecyclohexa-2,4-dien-1-yl)methanol
CID 163853574

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol?
The IUPAC name of 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol (CID 162550543) is 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol.
What is the SMILES notation for 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol?
The canonical SMILES for 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol is CCC(CO)COC1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol?
The InChIKey is TVBZNHMEBDBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-2-9(7-16)8-17-11-5-3-10(4-6-11)12(13,14)15/h3,5,9,16H,2,4,6-8H2,1H3.
What are the key properties of 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol?
2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol has a molecular weight of 250.26 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethyl]butan-1-ol is sourced from PubChem (CID 162550543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).