4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide

C12H14BrFN2O2 — CID 113280837

IUPAC4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
SMILESNC1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C12H14BrFN2O2/c13-9-2-1-8(7-10(9)14)16-11(17)12(15)3-5-18-6-4-12/h1-2,7H,3-6,15H2,(H,16,17)
InChIKeyMLZPJVVNHBGZKH-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.03
Rot. Bonds2

About 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide

4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide (PubChem CID 113280837) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
PubChem CID113280837
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide
SMILESNC1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1
InChIInChI=1S/C12H14BrFN2O2/c13-9-2-1-8(7-10(9)14)16-11(17)12(15)3-5-18-6-4-12/h1-2,7H,3-6,15H2,(H,16,17)
InChIKeyMLZPJVVNHBGZKH-UHFFFAOYSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-(4-bromo-3-fluorophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119280057
1-amino-N-(4-bromo-3-fluorophenyl)cyclohexane-1-carboxamide
CID 65436937
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 115294569
4-amino-N-(4-fluoro-3-methoxyphenyl)oxane-4-carboxamide
CID 114839694
4-amino-N-(3-cyano-4-fluorophenyl)oxane-4-carboxamide
CID 115294803
1-amino-N-(3-bromo-4-fluorophenyl)cyclobutane-1-carboxamide
CID 104778247
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115733761
1-amino-N-(3-bromo-4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119281111
4-amino-N-(4-methylphenyl)oxane-4-carboxamide
CID 113280557
1-(aminomethyl)-N-(4-bromo-3-fluorophenyl)cycloheptane-1-carboxamide
CID 115444172

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide (CID 113280837) is 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide is NC1(C(=O)Nc2ccc(Br)c(F)c2)CCOCC1.
What is the InChIKey of 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide?
The InChIKey is MLZPJVVNHBGZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-9-2-1-8(7-10(9)14)16-11(17)12(15)3-5-18-6-4-12/h1-2,7H,3-6,15H2,(H,16,17).
What are the key properties of 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide?
4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide has a molecular weight of 317.16 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromo-3-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 113280837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).