4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine

C11H12BrClFNO — CID 106761639

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine
SMILESNC1(c2ccc(Br)c(Cl)c2F)CCOCC1
InChIInChI=1S/C11H12BrClFNO/c12-8-2-1-7(10(14)9(8)13)11(15)3-5-16-6-4-11/h1-2H,3-6,15H2
InChIKeySMRPPUMUMSQJAF-UHFFFAOYSA-N
MW308.58 g/mol
LogP3.21
Rot. Bonds1

About 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine

4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine (PubChem CID 106761639) has the molecular formula C11H12BrClFNO and a molecular weight of 308.58 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine
PubChem CID106761639
Molecular FormulaC11H12BrClFNO
Molecular Weight308.58 g/mol
Exact Mass306.98
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine
SMILESNC1(c2ccc(Br)c(Cl)c2F)CCOCC1
InChIInChI=1S/C11H12BrClFNO/c12-8-2-1-7(10(14)9(8)13)11(15)3-5-16-6-4-11/h1-2H,3-6,15H2
InChIKeySMRPPUMUMSQJAF-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine (CID 106761639) is 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine is NC1(c2ccc(Br)c(Cl)c2F)CCOCC1.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine?
The InChIKey is SMRPPUMUMSQJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO/c12-8-2-1-7(10(14)9(8)13)11(15)3-5-16-6-4-11/h1-2H,3-6,15H2.
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine?
4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine has a molecular weight of 308.58 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chloro-2-fluorophenyl)oxan-4-amine is sourced from PubChem (CID 106761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).