N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide

C14H17F3N2O2 — CID 63010799

IUPACN-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide
SMILESNCc1ccc(NC(=O)C2CCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-9(7-18)3-4-12(11)19-13(20)10-2-1-5-21-8-10/h3-4,6,10H,1-2,5,7-8,18H2,(H,19,20)
InChIKeyQZDHSZJLVASXFF-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.53
Rot. Bonds3

About N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide

N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide (PubChem CID 63010799) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide
PubChem CID63010799
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC NameN-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide
SMILESNCc1ccc(NC(=O)C2CCCOC2)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-9(7-18)3-4-12(11)19-13(20)10-2-1-5-21-8-10/h3-4,6,10H,1-2,5,7-8,18H2,(H,19,20)
InChIKeyQZDHSZJLVASXFF-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide?
The IUPAC name of N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide (CID 63010799) is N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide.
What is the SMILES notation for N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide?
The canonical SMILES for N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide is NCc1ccc(NC(=O)C2CCCOC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide?
The InChIKey is QZDHSZJLVASXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c15-14(16,17)11-6-9(7-18)3-4-12(11)19-13(20)10-2-1-5-21-8-10/h3-4,6,10H,1-2,5,7-8,18H2,(H,19,20).
What are the key properties of N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide?
N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide has a molecular weight of 302.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]oxane-3-carboxamide is sourced from PubChem (CID 63010799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).