N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide

C9H14BrF2NO — CID 130949711

IUPACN-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(Br)C(C)NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H14BrF2NO/c1-5(10)6(2)13-8(14)7-3-9(11,12)4-7/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyAUYXQTPJBYEICA-UHFFFAOYSA-N
MW270.12 g/mol
LogP2.32
Rot. Bonds3

About N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide

N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 130949711) has the molecular formula C9H14BrF2NO and a molecular weight of 270.12 g/mol. Its IUPAC name is N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
PubChem CID130949711
Molecular FormulaC9H14BrF2NO
Molecular Weight270.12 g/mol
Exact Mass269.02
IUPAC NameN-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(Br)C(C)NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H14BrF2NO/c1-5(10)6(2)13-8(14)7-3-9(11,12)4-7/h5-7H,3-4H2,1-2H3,(H,13,14)
InChIKeyAUYXQTPJBYEICA-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide (CID 130949711) is N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide is CC(Br)C(C)NC(=O)C1CC(F)(F)C1.
What is the InChIKey of N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is AUYXQTPJBYEICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2NO/c1-5(10)6(2)13-8(14)7-3-9(11,12)4-7/h5-7H,3-4H2,1-2H3,(H,13,14).
What are the key properties of N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 270.12 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutan-2-yl)-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 130949711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).