methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate

C10H10F3NO2 — CID 143307115

IUPACmethyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(C(F)(F)F)C=C1N
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-8(7)14)10(11,12)13/h3-5H,2,14H2,1H3
InChIKeyUBKHRVSGGIYRMR-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.82
Rot. Bonds1

About methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate

methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143307115) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143307115
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Namemethyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(C(F)(F)F)C=C1N
InChIInChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-8(7)14)10(11,12)13/h3-5H,2,14H2,1H3
InChIKeyUBKHRVSGGIYRMR-UHFFFAOYSA-N
XLogP1.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (E)-2-[(Z)-1-amino-2-fluoroethenyl]but-2-enoate
CID 117830500
ethyl (Z,2Z)-4-amino-2-butan-2-ylidene-5,5-difluorohex-3-enoate
CID 129026522
Methyl 7-(2-phosphanylpropan-2-ylsulfanylamino)-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carboxylate
CID 139311346
methyl (1E,4Z,7E)-8-amino-3,3,6-trimethyl-6-(trifluoromethyl)cycloocta-1,4,7-triene-1-carboxylate
CID 143172236
Methyl 7-(difluoroamino)-6-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 146268235
Methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
CID 150713975
methyl (2E)-2-(1-aminoethenyl)-4-fluoropenta-2,4-dienoate
CID 155266798
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
Methyl 5-aminocyclopenta-1,4-diene-1-carboxylate
CID 59648596
Methyl 5-aminocyclohepta-1,3,4,6-tetraene-1-carboxylate
CID 88226636
Methyl 4-aminocyclohepta-1,3,5,6-tetraene-1-carboxylate
CID 91089288
Methyl 6-aminocyclohexa-1,5-diene-1-carboxylate
CID 118258736

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate (CID 143307115) is methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate is COC(=O)C1=CCC=C(C(F)(F)F)C=C1N.
What is the InChIKey of methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is UBKHRVSGGIYRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2/c1-16-9(15)7-4-2-3-6(5-8(7)14)10(11,12)13/h3-5H,2,14H2,1H3.
What are the key properties of methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate?
methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 233.19 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143307115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).