3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol

C9H10BrClFNO — CID 84812504

IUPAC3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol
SMILESNC(CCO)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H10BrClFNO/c10-6-4-8(12)5(3-7(6)11)9(13)1-2-14/h3-4,9,14H,1-2,13H2
InChIKeyDOERSHOIKHURNP-UHFFFAOYSA-N
MW282.54 g/mol
LogP2.62
Rot. Bonds3

About 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol

3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol (PubChem CID 84812504) has the molecular formula C9H10BrClFNO and a molecular weight of 282.54 g/mol. Its IUPAC name is 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol
PubChem CID84812504
Molecular FormulaC9H10BrClFNO
Molecular Weight282.54 g/mol
Exact Mass280.96
IUPAC Name3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol
SMILESNC(CCO)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C9H10BrClFNO/c10-6-4-8(12)5(3-7(6)11)9(13)1-2-14/h3-4,9,14H,1-2,13H2
InChIKeyDOERSHOIKHURNP-UHFFFAOYSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol?
The IUPAC name of 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol (CID 84812504) is 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol is NC(CCO)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol?
The InChIKey is DOERSHOIKHURNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClFNO/c10-6-4-8(12)5(3-7(6)11)9(13)1-2-14/h3-4,9,14H,1-2,13H2.
What are the key properties of 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol?
3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol has a molecular weight of 282.54 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-bromo-5-chloro-2-fluorophenyl)propan-1-ol is sourced from PubChem (CID 84812504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).