1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride

C9H11BrClF2N3 — CID 139018289

IUPAC1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2nccc(C(F)(F)Br)n2)CCC1
InChIInChI=1S/C9H10BrF2N3.ClH/c10-9(11,12)6-2-5-14-7(15-6)8(13)3-1-4-8;/h2,5H,1,3-4,13H2;1H
InChIKeyKRRUVLVBCZHMDM-UHFFFAOYSA-N
MW314.56 g/mol
LogP2.68
Rot. Bonds2

About 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride

1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 139018289) has the molecular formula C9H11BrClF2N3 and a molecular weight of 314.56 g/mol. Its IUPAC name is 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride
PubChem CID139018289
Molecular FormulaC9H11BrClF2N3
Molecular Weight314.56 g/mol
Exact Mass312.98
IUPAC Name1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2nccc(C(F)(F)Br)n2)CCC1
InChIInChI=1S/C9H10BrF2N3.ClH/c10-9(11,12)6-2-5-14-7(15-6)8(13)3-1-4-8;/h2,5H,1,3-4,13H2;1H
InChIKeyKRRUVLVBCZHMDM-UHFFFAOYSA-N
XLogP2.68
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride (CID 139018289) is 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2nccc(C(F)(F)Br)n2)CCC1.
What is the InChIKey of 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is KRRUVLVBCZHMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N3.ClH/c10-9(11,12)6-2-5-14-7(15-6)8(13)3-1-4-8;/h2,5H,1,3-4,13H2;1H.
What are the key properties of 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride?
1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 314.56 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[bromo(difluoro)methyl]pyrimidin-2-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 139018289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).