cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine

C9H8BrF2N — CID 165412716

IUPACcis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIInChI=1S/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/t5-,9-/m1/s1
InChIKeySGUWSJVKVPNXAI-MLUIRONXSA-N
MW248.07 g/mol
LogP2.54
Rot. Bonds1

About cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine

cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine (PubChem CID 165412716) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine
PubChem CID165412716
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Namecis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F
InChIInChI=1S/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/t5-,9-/m1/s1
InChIKeySGUWSJVKVPNXAI-MLUIRONXSA-N
XLogP2.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.54
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 cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine?
The IUPAC name of cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine (CID 165412716) is cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine?
The canonical SMILES for cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine is N[C@@H]1C[C@@H]1c1cc(F)c(Br)cc1F.
What is the InChIKey of cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine?
The InChIKey is SGUWSJVKVPNXAI-MLUIRONXSA-N. The full InChI is InChI=1S/C9H8BrF2N/c10-6-3-7(11)4(1-8(6)12)5-2-9(5)13/h1,3,5,9H,2,13H2/t5-,9-/m1/s1.
What are the key properties of cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine?
cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine has a molecular weight of 248.07 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(4-bromo-2,5-difluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 165412716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).