methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate

C16H21BrFNO3 — CID 58468049

IUPACmethyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CCCNc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C16H21BrFNO3/c1-21-15(20)16(6-9-22-10-7-16)5-2-8-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3
InChIKeyJEBIORJDMGSMEL-UHFFFAOYSA-N
MW374.25 g/mol
LogP3.75
Rot. Bonds6

About methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate

methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate (PubChem CID 58468049) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate
PubChem CID58468049
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Namemethyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CCCNc2ccc(Br)cc2F)CCOCC1
InChIInChI=1S/C16H21BrFNO3/c1-21-15(20)16(6-9-22-10-7-16)5-2-8-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3
InChIKeyJEBIORJDMGSMEL-UHFFFAOYSA-N
XLogP3.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2-fluoroaniline
CID 65323673
3-(4-bromo-2-fluoroanilino)-N,N-dimethylpropanamide
CID 60961729
methyl 1-[(5-bromo-2-methylanilino)methyl]cyclobutane-1-carboxylate
CID 115247224
2-(4-bromo-2-fluoroanilino)-N-(2-methoxyethylcarbamoyl)acetamide
CID 42125979
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
4-bromo-2-fluoro-N-pent-4-ynylaniline
CID 115871934
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)aniline
CID 60916324
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
5-(4-bromo-2-fluoroanilino)-N'-hydroxypentanimidamide
CID 77026696
methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
CID 115248734
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
methyl 1-[3-(5-bromo-2-methylphenyl)oxetan-3-yl]cyclopropane-1-carboxylate
CID 116875059

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate (CID 58468049) is methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate is COC(=O)C1(CCCNc2ccc(Br)cc2F)CCOCC1.
What is the InChIKey of methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate?
The InChIKey is JEBIORJDMGSMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-21-15(20)16(6-9-22-10-7-16)5-2-8-19-14-4-3-12(17)11-13(14)18/h3-4,11,19H,2,5-10H2,1H3.
What are the key properties of methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate?
methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromo-2-fluoroanilino)propyl]oxane-4-carboxylate is sourced from PubChem (CID 58468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).