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

C8H12BrF2NO — CID 131182397

IUPACN-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(CBr)NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C8H12BrF2NO/c1-5(4-9)12-7(13)6-2-8(10,11)3-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyKMPGFKMVYDJJHH-UHFFFAOYSA-N
MW256.09 g/mol
LogP1.93
Rot. Bonds3

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

N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 131182397) has the molecular formula C8H12BrF2NO and a molecular weight of 256.09 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
PubChem CID131182397
Molecular FormulaC8H12BrF2NO
Molecular Weight256.09 g/mol
Exact Mass255.01
IUPAC NameN-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide
SMILESCC(CBr)NC(=O)C1CC(F)(F)C1
InChIInChI=1S/C8H12BrF2NO/c1-5(4-9)12-7(13)6-2-8(10,11)3-6/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyKMPGFKMVYDJJHH-UHFFFAOYSA-N
XLogP1.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 51.93
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-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide (CID 131182397) is N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide is CC(CBr)NC(=O)C1CC(F)(F)C1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is KMPGFKMVYDJJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrF2NO/c1-5(4-9)12-7(13)6-2-8(10,11)3-6/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide?
N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 256.09 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 131182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).