4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide

C12H13BrFNO2 — CID 66657492

IUPAC4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide
SMILESNC(=O)C1(c2cccc(Br)c2F)CCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-2-8(10(9)14)12(11(15)16)4-6-17-7-5-12/h1-3H,4-7H2,(H2,15,16)
InChIKeyYXYGFYCVRPRVOK-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.12
Rot. Bonds2

About 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide

4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide (PubChem CID 66657492) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide
PubChem CID66657492
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide
SMILESNC(=O)C1(c2cccc(Br)c2F)CCOCC1
InChIInChI=1S/C12H13BrFNO2/c13-9-3-1-2-8(10(9)14)12(11(15)16)4-6-17-7-5-12/h1-3H,4-7H2,(H2,15,16)
InChIKeyYXYGFYCVRPRVOK-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide (CID 66657492) is 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide is NC(=O)C1(c2cccc(Br)c2F)CCOCC1.
What is the InChIKey of 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide?
The InChIKey is YXYGFYCVRPRVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-9-3-1-2-8(10(9)14)12(11(15)16)4-6-17-7-5-12/h1-3H,4-7H2,(H2,15,16).
What are the key properties of 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide?
4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide has a molecular weight of 302.14 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 66657492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).