1-(4-bromo-2,5-difluorophenyl)propan-2-amine

C9H10BrF2N — CID 44567544

IUPAC1-(4-bromo-2,5-difluorophenyl)propan-2-amine
SMILESCC(N)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H10BrF2N/c1-5(13)2-6-3-9(12)7(10)4-8(6)11/h3-5H,2,13H2,1H3
InChIKeyTWIJKLXSGANTJL-UHFFFAOYSA-N
MW250.09 g/mol
LogP2.62
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)propan-2-amine

1-(4-bromo-2,5-difluorophenyl)propan-2-amine (PubChem CID 44567544) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)propan-2-amine
PubChem CID44567544
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name1-(4-bromo-2,5-difluorophenyl)propan-2-amine
SMILESCC(N)Cc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H10BrF2N/c1-5(13)2-6-3-9(12)7(10)4-8(6)11/h3-5H,2,13H2,1H3
InChIKeyTWIJKLXSGANTJL-UHFFFAOYSA-N
XLogP2.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(4-bromo-2,5-difluorophenyl)propan-2-amine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)propan-2-amine (CID 44567544) is 1-(4-bromo-2,5-difluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)propan-2-amine is CC(N)Cc1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)propan-2-amine?
The InChIKey is TWIJKLXSGANTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-5(13)2-6-3-9(12)7(10)4-8(6)11/h3-5H,2,13H2,1H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)propan-2-amine?
1-(4-bromo-2,5-difluorophenyl)propan-2-amine has a molecular weight of 250.09 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)propan-2-amine is sourced from PubChem (CID 44567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).