2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide

C13H15BrF2N2O — CID 107611664

IUPAC2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCCC1N
InChIInChI=1S/C13H15BrF2N2O/c1-13(4-2-3-11(13)17)12(19)18-10-6-8(15)7(14)5-9(10)16/h5-6,11H,2-4,17H2,1H3,(H,18,19)
InChIKeyLEJUYQCVALZQCK-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.18
Rot. Bonds2

About 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide

2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide (PubChem CID 107611664) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide
PubChem CID107611664
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(F)c(Br)cc2F)CCCC1N
InChIInChI=1S/C13H15BrF2N2O/c1-13(4-2-3-11(13)17)12(19)18-10-6-8(15)7(14)5-9(10)16/h5-6,11H,2-4,17H2,1H3,(H,18,19)
InChIKeyLEJUYQCVALZQCK-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.18
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 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide?
The IUPAC name of 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide (CID 107611664) is 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide.
What is the SMILES notation for 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide?
The canonical SMILES for 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide is CC1(C(=O)Nc2cc(F)c(Br)cc2F)CCCC1N.
What is the InChIKey of 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide?
The InChIKey is LEJUYQCVALZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c1-13(4-2-3-11(13)17)12(19)18-10-6-8(15)7(14)5-9(10)16/h5-6,11H,2-4,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide?
2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide has a molecular weight of 333.18 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-bromo-2,5-difluorophenyl)-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 107611664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).