2-amino-3-(4,4,4-trifluorobutoxy)benzamide

C11H13F3N2O2 — CID 82787642

IUPAC2-amino-3-(4,4,4-trifluorobutoxy)benzamide
SMILESNC(=O)c1cccc(OCCCC(F)(F)F)c1N
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)5-2-6-18-8-4-1-3-7(9(8)15)10(16)17/h1,3-4H,2,5-6,15H2,(H2,16,17)
InChIKeyLUAXBFWLOXQTLV-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.09
Rot. Bonds5

About 2-amino-3-(4,4,4-trifluorobutoxy)benzamide

2-amino-3-(4,4,4-trifluorobutoxy)benzamide (PubChem CID 82787642) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-amino-3-(4,4,4-trifluorobutoxy)benzamide.

Molecular Properties

Compound Name2-amino-3-(4,4,4-trifluorobutoxy)benzamide
PubChem CID82787642
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-amino-3-(4,4,4-trifluorobutoxy)benzamide
SMILESNC(=O)c1cccc(OCCCC(F)(F)F)c1N
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)5-2-6-18-8-4-1-3-7(9(8)15)10(16)17/h1,3-4H,2,5-6,15H2,(H2,16,17)
InChIKeyLUAXBFWLOXQTLV-UHFFFAOYSA-N
XLogP2.09
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-amino-3-(3,3-dimethylbutoxy)benzamide
CID 115547344
2-amino-3-(4,4,4-trifluorobutoxy)phenol
CID 114764271
2-amino-3-ethoxybenzamide
CID 70121071
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
2-amino-3-(3,3-dimethylbutoxy)benzoic acid
CID 115547343
2-amino-3-butoxybenzoic acid
CID 61039870
3-bromo-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326440
5-amino-2-(4,4,4-trifluorobutoxy)pyridine-3-carboxamide
CID 82788853
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2-(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 160645363
2-amino-3-(2-methylbutan-2-yloxy)benzamide
CID 115547085
3-amino-2-(5,5,5-trifluoropentylamino)benzamide
CID 112579360

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4,4,4-trifluorobutoxy)benzamide?
The IUPAC name of 2-amino-3-(4,4,4-trifluorobutoxy)benzamide (CID 82787642) is 2-amino-3-(4,4,4-trifluorobutoxy)benzamide.
What is the SMILES notation for 2-amino-3-(4,4,4-trifluorobutoxy)benzamide?
The canonical SMILES for 2-amino-3-(4,4,4-trifluorobutoxy)benzamide is NC(=O)c1cccc(OCCCC(F)(F)F)c1N.
What is the InChIKey of 2-amino-3-(4,4,4-trifluorobutoxy)benzamide?
The InChIKey is LUAXBFWLOXQTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)5-2-6-18-8-4-1-3-7(9(8)15)10(16)17/h1,3-4H,2,5-6,15H2,(H2,16,17).
What are the key properties of 2-amino-3-(4,4,4-trifluorobutoxy)benzamide?
2-amino-3-(4,4,4-trifluorobutoxy)benzamide has a molecular weight of 262.23 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4,4,4-trifluorobutoxy)benzamide is sourced from PubChem (CID 82787642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).