3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide

C17H21F6N3O2 — CID 86612462

IUPAC3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESNc1cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc1NCC1CCOCC1
InChIInChI=1S/C17H21F6N3O2/c18-16(19,20)9-26(10-17(21,22)23)15(27)12-1-2-14(13(24)7-12)25-8-11-3-5-28-6-4-11/h1-2,7,11,25H,3-6,8-10,24H2
InChIKeyVIZPEUKOKNJFOO-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.67
Rot. Bonds6

About 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide

3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide (PubChem CID 86612462) has the molecular formula C17H21F6N3O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
PubChem CID86612462
Molecular FormulaC17H21F6N3O2
Molecular Weight413.36 g/mol
Exact Mass413.15
IUPAC Name3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESNc1cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc1NCC1CCOCC1
InChIInChI=1S/C17H21F6N3O2/c18-16(19,20)9-26(10-17(21,22)23)15(27)12-1-2-14(13(24)7-12)25-8-11-3-5-28-6-4-11/h1-2,7,11,25H,3-6,8-10,24H2
InChIKeyVIZPEUKOKNJFOO-UHFFFAOYSA-N
XLogP3.67
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,N-dimethyl-4-(oxan-4-ylmethylamino)benzamide
CID 82989654
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421
3-amino-4-(oxolan-3-ylmethylamino)benzamide
CID 62822752
3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 11668137
N-[3-amino-4-(oxan-4-ylmethylamino)phenyl]-N-methylacetamide;N-methyl-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]acetamide
CID 157296128
4-amino-N-(oxan-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 63707294
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
4-chloro-3-(oxan-4-ylmethylamino)benzamide
CID 62386664
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
ethyl 3-amino-4-(cyclohexylmethylamino)benzoate
CID 61305342
3-amino-N,N-dimethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82990765
4-amino-N-(oxan-4-ylmethyl)benzamide
CID 63727258

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide (CID 86612462) is 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide is Nc1cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc1NCC1CCOCC1.
What is the InChIKey of 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The InChIKey is VIZPEUKOKNJFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F6N3O2/c18-16(19,20)9-26(10-17(21,22)23)15(27)12-1-2-14(13(24)7-12)25-8-11-3-5-28-6-4-11/h1-2,7,11,25H,3-6,8-10,24H2.
What are the key properties of 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide has a molecular weight of 413.36 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 86612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).