2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide

C10H11BrF3N3O2 — CID 107336597

IUPAC2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
SMILESNC(=O)C(N)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3N3O2/c11-6-3-5(17-4-7(15)9(16)18)1-2-8(6)19-10(12,13)14/h1-3,7,17H,4,15H2,(H2,16,18)
InChIKeyNKVWSKIFZSGLLQ-UHFFFAOYSA-N
MW342.12 g/mol
LogP1.57
Rot. Bonds5

About 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide

2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide (PubChem CID 107336597) has the molecular formula C10H11BrF3N3O2 and a molecular weight of 342.12 g/mol. Its IUPAC name is 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide.

Molecular Properties

Compound Name2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
PubChem CID107336597
Molecular FormulaC10H11BrF3N3O2
Molecular Weight342.12 g/mol
Exact Mass341.00
IUPAC Name2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
SMILESNC(=O)C(N)CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H11BrF3N3O2/c11-6-3-5(17-4-7(15)9(16)18)1-2-8(6)19-10(12,13)14/h1-3,7,17H,4,15H2,(H2,16,18)
InChIKeyNKVWSKIFZSGLLQ-UHFFFAOYSA-N
XLogP1.57
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.12
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
CID 107336309
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
2-amino-3-(4-bromo-3-methylanilino)propanamide
CID 103232914
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
(Z)-4-[3-bromo-4-(trifluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 107336587
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
2-amino-3-(4-methoxy-3-methylanilino)propanamide
CID 103243682
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
5-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]hexanamide
CID 107336414

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide?
The IUPAC name of 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide (CID 107336597) is 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide.
What is the SMILES notation for 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide?
The canonical SMILES for 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide is NC(=O)C(N)CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide?
The InChIKey is NKVWSKIFZSGLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3N3O2/c11-6-3-5(17-4-7(15)9(16)18)1-2-8(6)19-10(12,13)14/h1-3,7,17H,4,15H2,(H2,16,18).
What are the key properties of 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide?
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide has a molecular weight of 342.12 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide is sourced from PubChem (CID 107336597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).