N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide

C7H11BrF2N2O — CID 130901596

IUPACN-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCC(F)(F)Br)CNC1
InChIInChI=1S/C7H11BrF2N2O/c1-6(2-11-3-6)5(13)12-4-7(8,9)10/h11H,2-4H2,1H3,(H,12,13)
InChIKeyVRZXDHQJAJXCMT-UHFFFAOYSA-N
MW257.08 g/mol
LogP0.70
Rot. Bonds3

About N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide

N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide (PubChem CID 130901596) has the molecular formula C7H11BrF2N2O and a molecular weight of 257.08 g/mol. Its IUPAC name is N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide
PubChem CID130901596
Molecular FormulaC7H11BrF2N2O
Molecular Weight257.08 g/mol
Exact Mass256.00
IUPAC NameN-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide
SMILESCC1(C(=O)NCC(F)(F)Br)CNC1
InChIInChI=1S/C7H11BrF2N2O/c1-6(2-11-3-6)5(13)12-4-7(8,9)10/h11H,2-4H2,1H3,(H,12,13)
InChIKeyVRZXDHQJAJXCMT-UHFFFAOYSA-N
XLogP0.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3-Methyl-3-azetidinyl)methyl]trifluoroacetamide
CID 14852457
3-Methyl-3-trifluoroacetamidomethylazetidine hydrochloride
CID 14852458
N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 65962357
N-(3,3,3-trifluoropropyl)azetidine-3-carboxamide
CID 65966487
N-[(1-chloro-3-methylazetidin-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 89338940
3-fluoro-N-methyl-1-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 175988368
N,3-dimethyl-1-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 175988379
N-ethyl-2,2,2-trifluoro-N-[(3-methylazetidin-3-yl)methyl]acetamide
CID 10059493
3-Methyl-3-(trifluoromethyl)azetidin-2-one
CID 10888110
3-amino-2,2-dimethyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61827849
N-methyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 65966632
3-amino-N-(2,2-difluoroethyl)-2,2-dimethylpropanamide
CID 81489832

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide?
The IUPAC name of N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide (CID 130901596) is N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide.
What is the SMILES notation for N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide?
The canonical SMILES for N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide is CC1(C(=O)NCC(F)(F)Br)CNC1.
What is the InChIKey of N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide?
The InChIKey is VRZXDHQJAJXCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrF2N2O/c1-6(2-11-3-6)5(13)12-4-7(8,9)10/h11H,2-4H2,1H3,(H,12,13).
What are the key properties of N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide?
N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide has a molecular weight of 257.08 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,2-difluoroethyl)-3-methylazetidine-3-carboxamide is sourced from PubChem (CID 130901596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).