hex-1-en-2-yl 4-(trifluoromethyl)benzoate

C14H15F3O2 — CID 11425746

IUPAChex-1-en-2-yl 4-(trifluoromethyl)benzoate
SMILESC=C(CCCC)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-3-4-5-10(2)19-13(18)11-6-8-12(9-7-11)14(15,16)17/h6-9H,2-5H2,1H3
InChIKeyFKQBNEGIHMIWID-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.57
Rot. Bonds5

About hex-1-en-2-yl 4-(trifluoromethyl)benzoate

hex-1-en-2-yl 4-(trifluoromethyl)benzoate (PubChem CID 11425746) has the molecular formula C14H15F3O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is hex-1-en-2-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namehex-1-en-2-yl 4-(trifluoromethyl)benzoate
PubChem CID11425746
Molecular FormulaC14H15F3O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Namehex-1-en-2-yl 4-(trifluoromethyl)benzoate
SMILESC=C(CCCC)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O2/c1-3-4-5-10(2)19-13(18)11-6-8-12(9-7-11)14(15,16)17/h6-9H,2-5H2,1H3
InChIKeyFKQBNEGIHMIWID-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

non-1-en-2-yl benzoate
CID 18421349
[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate
CID 162405456
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
pent-1-en-2-yl benzoate
CID 13444592
hex-1-en-2-yl 3-methoxybenzoate
CID 73010414
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[(E,4R)-2,5-dihydroxy-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pent-1-enyl] 4-(trifluoromethyl)benzoate
CID 155073667
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
amino 4-(trifluoromethyl)benzoate
CID 23201930

Frequently Asked Questions

What is the IUPAC name of hex-1-en-2-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of hex-1-en-2-yl 4-(trifluoromethyl)benzoate (CID 11425746) is hex-1-en-2-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for hex-1-en-2-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for hex-1-en-2-yl 4-(trifluoromethyl)benzoate is C=C(CCCC)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of hex-1-en-2-yl 4-(trifluoromethyl)benzoate?
The InChIKey is FKQBNEGIHMIWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2/c1-3-4-5-10(2)19-13(18)11-6-8-12(9-7-11)14(15,16)17/h6-9H,2-5H2,1H3.
What are the key properties of hex-1-en-2-yl 4-(trifluoromethyl)benzoate?
hex-1-en-2-yl 4-(trifluoromethyl)benzoate has a molecular weight of 272.27 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-en-2-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 11425746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).