3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide

C11H14F3N3O2 — CID 112579002

IUPAC3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
SMILESNC(=O)c1cccc(N)c1NCCOCC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-5-4-17-9-7(10(16)18)2-1-3-8(9)15/h1-3,17H,4-6,15H2,(H2,16,18)
InChIKeyPTXBAFNHLWQASF-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.36
Rot. Bonds6

About 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide

3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide (PubChem CID 112579002) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide.

Molecular Properties

Compound Name3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
PubChem CID112579002
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide
SMILESNC(=O)c1cccc(N)c1NCCOCC(F)(F)F
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-5-4-17-9-7(10(16)18)2-1-3-8(9)15/h1-3,17H,4-6,15H2,(H2,16,18)
InChIKeyPTXBAFNHLWQASF-UHFFFAOYSA-N
XLogP1.36
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(5,5,5-trifluoropentylamino)benzamide
CID 112579360
3-amino-2-[3-(cyclopropylmethoxy)propylamino]benzamide
CID 114098632
3-amino-2-(2-butoxyethylamino)benzoic acid
CID 112578702
3-amino-2-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 112578700
3-amino-2-[2-(furan-2-yl)ethylamino]benzamide
CID 112578443
3-amino-2-(2-methoxyethylamino)benzoic acid
CID 112577611
3-amino-2-(2-pyrrolidin-1-ylethylamino)benzamide
CID 112578815
methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 63832853
2,3-difluoro-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 62865819
3-amino-2-[4-[methyl(propan-2-yl)amino]butylamino]benzamide
CID 115934739
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
3-amino-2-(2-pyridin-2-ylethylamino)benzamide
CID 112577927

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The IUPAC name of 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide (CID 112579002) is 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide.
What is the SMILES notation for 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The canonical SMILES for 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide is NC(=O)c1cccc(N)c1NCCOCC(F)(F)F.
What is the InChIKey of 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
The InChIKey is PTXBAFNHLWQASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)6-19-5-4-17-9-7(10(16)18)2-1-3-8(9)15/h1-3,17H,4-6,15H2,(H2,16,18).
What are the key properties of 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide?
3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide has a molecular weight of 277.25 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(2,2,2-trifluoroethoxy)ethylamino]benzamide is sourced from PubChem (CID 112579002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).