butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate

C17H17F6NO3 — CID 14939061

IUPACbutyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OCCCC)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F6NO3/c1-3-4-10-27-14(26)11(2)15(16(18,19)20,17(21,22)23)24-13(25)12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3,(H,24,25)
InChIKeyZGURVDZWPQBKEN-UHFFFAOYSA-N
MW397.32 g/mol
LogP4.18
Rot. Bonds7

About butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate

butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate (PubChem CID 14939061) has the molecular formula C17H17F6NO3 and a molecular weight of 397.32 g/mol. Its IUPAC name is butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namebutyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate
PubChem CID14939061
Molecular FormulaC17H17F6NO3
Molecular Weight397.32 g/mol
Exact Mass397.11
IUPAC Namebutyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate
SMILESC=C(C(=O)OCCCC)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H17F6NO3/c1-3-4-10-27-14(26)11(2)15(16(18,19)20,17(21,22)23)24-13(25)12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3,(H,24,25)
InChIKeyZGURVDZWPQBKEN-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl 2-(benzoylamino)-3-methyl-2-butenoate
CID 2282450
N-[2-(2-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 1899737
2-Methoxy-2-benzoylaminohexafluoropropane
CID 2817599
N-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)benzamide
CID 2817601
Methyl 3-[(2,3-difluorobenzoyl)amino]-3-methylpentanoate
CID 71863500
4-Benzoylamino-4-methyl-tetrahydropyran
CID 3665983
N-[2-[(3-ethyloxetan-3-yl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 383661
N-(2-Formyl-1,1-bis-trifluoromethyl-allyl)-benzamide
CID 14939051
beta-Alanine, N-(3-trifluoromethylbenzoyl)-, ethyl ester
CID 52203647
beta-Alanine, N-(4-trifluoromethylbenzoyl)-, ethyl ester
CID 61808232
beta-Alanine, N-(4-fluorobenzoyl)-, propyl ester
CID 91711850
beta-Alanine, N-(3-fluorobenzoyl)-, propyl ester
CID 91711851

Frequently Asked Questions

What is the IUPAC name of butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate?
The IUPAC name of butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate (CID 14939061) is butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate.
What is the SMILES notation for butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate?
The canonical SMILES for butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate is C=C(C(=O)OCCCC)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate?
The InChIKey is ZGURVDZWPQBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO3/c1-3-4-10-27-14(26)11(2)15(16(18,19)20,17(21,22)23)24-13(25)12-8-6-5-7-9-12/h5-9H,2-4,10H2,1H3,(H,24,25).
What are the key properties of butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate?
butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate has a molecular weight of 397.32 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-benzamido-4,4,4-trifluoro-2-methylidene-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 14939061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).