tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate

C14H19BrClFN2O2 — CID 107610574

IUPACtert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C14H19BrClFN2O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H,19,20)
InChIKeyHUBIHWSVSVYARD-UHFFFAOYSA-N
MW381.67 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate

tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate (PubChem CID 107610574) has the molecular formula C14H19BrClFN2O2 and a molecular weight of 381.67 g/mol. Its IUPAC name is tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
PubChem CID107610574
Molecular FormulaC14H19BrClFN2O2
Molecular Weight381.67 g/mol
Exact Mass380.03
IUPAC Nametert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cc(F)cc1Br
InChIInChI=1S/C14H19BrClFN2O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H,19,20)
InChIKeyHUBIHWSVSVYARD-UHFFFAOYSA-N
XLogP4.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
2-(2-bromo-6-chloro-4-fluoroanilino)-N-(3-methoxypropyl)acetamide
CID 107611425
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
3-(2-bromo-6-chloro-4-fluoroanilino)propanamide
CID 107611377
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
CID 103821664
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
N-(2-bromo-6-chloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107612461
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
tert-butyl N-[3-(5-chloro-2,4-dimethoxyanilino)propyl]carbamate
CID 103821609
2-(2-bromo-6-chloro-4-fluoroanilino)-N-(cyanomethyl)acetamide
CID 113341656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate (CID 107610574) is tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1c(Cl)cc(F)cc1Br.
What is the InChIKey of tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate?
The InChIKey is HUBIHWSVSVYARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClFN2O2/c1-14(2,3)21-13(20)19-6-4-5-18-12-10(15)7-9(17)8-11(12)16/h7-8,18H,4-6H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate?
tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate has a molecular weight of 381.67 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate is sourced from PubChem (CID 107610574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).