4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride

C16H22ClF3N2O3 — CID 120934021

IUPAC4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)C2(CN)CCOCC2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-11-8-12(2-3-13(11)24-10-16(17,18)19)21-14(22)15(9-20)4-6-23-7-5-15;/h2-3,8H,4-7,9-10,20H2,1H3,(H,21,22);1H
InChIKeyVOTLDOKATALRNT-UHFFFAOYSA-N
MW382.81 g/mol
LogP3.05
Rot. Bonds5

About 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120934021) has the molecular formula C16H22ClF3N2O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120934021
Molecular FormulaC16H22ClF3N2O3
Molecular Weight382.81 g/mol
Exact Mass382.13
IUPAC Name4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCc1cc(NC(=O)C2(CN)CCOCC2)ccc1OCC(F)(F)F.Cl
InChIInChI=1S/C16H21F3N2O3.ClH/c1-11-8-12(2-3-13(11)24-10-16(17,18)19)21-14(22)15(9-20)4-6-23-7-5-15;/h2-3,8H,4-7,9-10,20H2,1H3,(H,21,22);1H
InChIKeyVOTLDOKATALRNT-UHFFFAOYSA-N
XLogP3.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]cyclohexane-1-carboxamide
CID 119329926
4-(aminomethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120917692
3-(aminomethyl)-N-(4-ethoxy-3-methylphenyl)oxetane-3-carboxamide
CID 115185518
4-(aminomethyl)-N-[4-(dimethylcarbamoyl)-3-methylphenyl]oxane-4-carboxamide;hydrochloride
CID 120934587
N-(3-acetamido-4-methylphenyl)-4-(aminomethyl)oxane-4-carboxamide
CID 120922553
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-(4-methyl-3-sulfamoylphenyl)oxane-4-carboxamide
CID 120919382
N-(3-acetamido-4-fluorophenyl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120921189
1-(aminomethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119697626
2-(1-hydroxycyclopentyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 111539254
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride (CID 120934021) is 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride is Cc1cc(NC(=O)C2(CN)CCOCC2)ccc1OCC(F)(F)F.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is VOTLDOKATALRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3.ClH/c1-11-8-12(2-3-13(11)24-10-16(17,18)19)21-14(22)15(9-20)4-6-23-7-5-15;/h2-3,8H,4-7,9-10,20H2,1H3,(H,21,22);1H.
What are the key properties of 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 382.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120934021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).