N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

C17H19F3N2O — CID 120604991

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESNCc1cc(NC(=O)C2C3C4CCC(C4)C23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)11-3-8(7-21)4-12(6-11)22-16(23)15-13-9-1-2-10(5-9)14(13)15/h3-4,6,9-10,13-15H,1-2,5,7,21H2,(H,22,23)
InChIKeyGTBIINTVBBHXRP-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.39
Rot. Bonds3

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (PubChem CID 120604991) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
PubChem CID120604991
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
SMILESNCc1cc(NC(=O)C2C3C4CCC(C4)C23)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3N2O/c18-17(19,20)11-3-8(7-21)4-12(6-11)22-16(23)15-13-9-1-2-10(5-9)14(13)15/h3-4,6,9-10,13-15H,1-2,5,7,21H2,(H,22,23)
InChIKeyGTBIINTVBBHXRP-UHFFFAOYSA-N
XLogP3.39
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide (CID 120604991) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is NCc1cc(NC(=O)C2C3C4CCC(C4)C23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
The InChIKey is GTBIINTVBBHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c18-17(19,20)11-3-8(7-21)4-12(6-11)22-16(23)15-13-9-1-2-10(5-9)14(13)15/h3-4,6,9-10,13-15H,1-2,5,7,21H2,(H,22,23).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide is sourced from PubChem (CID 120604991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).