benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate

C18H15F3O2 — CID 174740181

IUPACbenzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCC(=CC(F)(F)F)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15F3O2/c1-13(12-18(19,20)21)17(22)23-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,16H,1H3
InChIKeyHKNPKAIJIDLWDC-UHFFFAOYSA-N
MW320.31 g/mol
LogP4.83
Rot. Bonds4

About benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate

benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate (PubChem CID 174740181) has the molecular formula C18H15F3O2 and a molecular weight of 320.31 g/mol. Its IUPAC name is benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
PubChem CID174740181
Molecular FormulaC18H15F3O2
Molecular Weight320.31 g/mol
Exact Mass320.10
IUPAC Namebenzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
SMILESCC(=CC(F)(F)F)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H15F3O2/c1-13(12-18(19,20)21)17(22)23-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,16H,1H3
InChIKeyHKNPKAIJIDLWDC-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzhydryl 2-hydroxybut-2-enoate
CID 154093504
benzhydryl acetate;hydrazine
CID 122610283
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl (2S)-2-bromopropanoate
CID 124603852
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl 2,2,2-triphenylacetate
CID 126186590
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate?
The IUPAC name of benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate (CID 174740181) is benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate?
The canonical SMILES for benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate is CC(=CC(F)(F)F)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate?
The InChIKey is HKNPKAIJIDLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3O2/c1-13(12-18(19,20)21)17(22)23-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,16H,1H3.
What are the key properties of benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate?
benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate has a molecular weight of 320.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate is sourced from PubChem (CID 174740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).