methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate

C10H14F3NO2 — CID 123295322

IUPACmethyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NCC=C(C)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(10(11,12)13)3-6-14-9(4-5-9)8(15)16-2/h3,14H,4-6H2,1-2H3
InChIKeyCBOFYZHFBNFNGA-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.79
Rot. Bonds4

About methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate

methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate (PubChem CID 123295322) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate
PubChem CID123295322
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Namemethyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NCC=C(C)C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(10(11,12)13)3-6-14-9(4-5-9)8(15)16-2/h3,14H,4-6H2,1-2H3
InChIKeyCBOFYZHFBNFNGA-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate (CID 123295322) is methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate is COC(=O)C1(NCC=C(C)C(F)(F)F)CC1.
What is the InChIKey of methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate?
The InChIKey is CBOFYZHFBNFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-7(10(11,12)13)3-6-14-9(4-5-9)8(15)16-2/h3,14H,4-6H2,1-2H3.
What are the key properties of methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate?
methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate has a molecular weight of 237.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4,4,4-trifluoro-3-methylbut-2-enyl)amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 123295322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).