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

C14H17F3N2O3 — CID 120921235

IUPAC4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)22-11-3-1-2-10(8-11)19-12(20)13(9-18)4-6-21-7-5-13/h1-3,8H,4-7,9,18H2,(H,19,20)
InChIKeyDARMHLLMZRLECR-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.28
Rot. Bonds4

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

4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide (PubChem CID 120921235) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
PubChem CID120921235
Molecular FormulaC14H17F3N2O3
Molecular Weight318.29 g/mol
Exact Mass318.12
IUPAC Name4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2cccc(OC(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H17F3N2O3/c15-14(16,17)22-11-3-1-2-10(8-11)19-12(20)13(9-18)4-6-21-7-5-13/h1-3,8H,4-7,9,18H2,(H,19,20)
InChIKeyDARMHLLMZRLECR-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]oxane-4-carboxamide;hydrochloride
CID 120922910
1-amino-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 60867410
4-(aminomethyl)-N-[3-[(3-methylphenyl)methoxy]phenyl]oxane-4-carboxamide
CID 120932465
4-(aminomethyl)-N-[4-(3-fluorophenoxy)phenyl]oxane-4-carboxamide
CID 120926677
4-(aminomethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120920598
4-(aminomethyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]oxane-4-carboxamide
CID 120922863
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939727
4-(aminomethyl)-N-[3-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922415
1-(aminomethyl)-N-(3-phenoxyphenyl)cyclopropane-1-carboxamide
CID 80588714
1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 80591887

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide (CID 120921235) is 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide is NCC1(C(=O)Nc2cccc(OC(F)(F)F)c2)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide?
The InChIKey is DARMHLLMZRLECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c15-14(16,17)22-11-3-1-2-10(8-11)19-12(20)13(9-18)4-6-21-7-5-13/h1-3,8H,4-7,9,18H2,(H,19,20).
What are the key properties of 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 120921235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).