benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

C19H24F3NO3 — CID 162407879

IUPACbenzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24F3NO3/c1-14(16(24)26-13-15-8-5-4-6-9-15)12-18(2,3)10-7-11-23-17(25)19(20,21)22/h4-6,8-9H,1,7,10-13H2,2-3H3,(H,23,25)
InChIKeyWTHGVRBYHZCNAW-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.16
Rot. Bonds9

About benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate

benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (PubChem CID 162407879) has the molecular formula C19H24F3NO3 and a molecular weight of 371.40 g/mol. Its IUPAC name is benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.

Molecular Properties

Compound Namebenzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
PubChem CID162407879
Molecular FormulaC19H24F3NO3
Molecular Weight371.40 g/mol
Exact Mass371.17
IUPAC Namebenzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
SMILESC=C(CC(C)(C)CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C19H24F3NO3/c1-14(16(24)26-13-15-8-5-4-6-9-15)12-18(2,3)10-7-11-23-17(25)19(20,21)22/h4-6,8-9H,1,7,10-13H2,2-3H3,(H,23,25)
InChIKeyWTHGVRBYHZCNAW-UHFFFAOYSA-N
XLogP4.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The IUPAC name of benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate (CID 162407879) is benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate.
What is the SMILES notation for benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The canonical SMILES for benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is C=C(CC(C)(C)CCCNC(=O)C(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
The InChIKey is WTHGVRBYHZCNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3/c1-14(16(24)26-13-15-8-5-4-6-9-15)12-18(2,3)10-7-11-23-17(25)19(20,21)22/h4-6,8-9H,1,7,10-13H2,2-3H3,(H,23,25).
What are the key properties of benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate?
benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate has a molecular weight of 371.40 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-dimethyl-2-methylidene-7-[(2,2,2-trifluoroacetyl)amino]heptanoate is sourced from PubChem (CID 162407879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).