(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone

C12H13BrF2N2O — CID 169494840

IUPAC(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C12H13BrF2N2O/c13-10-7-8(16)1-2-9(10)11(18)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6,16H2
InChIKeyCNHDLULXOMXXLB-UHFFFAOYSA-N
MW319.15 g/mol
LogP2.90
Rot. Bonds1

About (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone

(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 169494840) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID169494840
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C12H13BrF2N2O/c13-10-7-8(16)1-2-9(10)11(18)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6,16H2
InChIKeyCNHDLULXOMXXLB-UHFFFAOYSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone (CID 169494840) is (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone is Nc1ccc(C(=O)N2CCC(F)(F)CC2)c(Br)c1.
What is the InChIKey of (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is CNHDLULXOMXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-10-7-8(16)1-2-9(10)11(18)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6,16H2.
What are the key properties of (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone?
(4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 319.15 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-bromophenyl)-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 169494840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).