3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide

C9H10BrF2NO — CID 131187065

IUPAC3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide
SMILESO=C(C#CBr)NCC1CCCC1(F)F
InChIInChI=1S/C9H10BrF2NO/c10-5-3-8(14)13-6-7-2-1-4-9(7,11)12/h7H,1-2,4,6H2,(H,13,14)
InChIKeyXUMUEACIQBEVCZ-UHFFFAOYSA-N
MW266.08 g/mol
LogP1.89
Rot. Bonds2

About 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide

3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide (PubChem CID 131187065) has the molecular formula C9H10BrF2NO and a molecular weight of 266.08 g/mol. Its IUPAC name is 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide
PubChem CID131187065
Molecular FormulaC9H10BrF2NO
Molecular Weight266.08 g/mol
Exact Mass264.99
IUPAC Name3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide
SMILESO=C(C#CBr)NCC1CCCC1(F)F
InChIInChI=1S/C9H10BrF2NO/c10-5-3-8(14)13-6-7-2-1-4-9(7,11)12/h7H,1-2,4,6H2,(H,13,14)
InChIKeyXUMUEACIQBEVCZ-UHFFFAOYSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide (CID 131187065) is 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide is O=C(C#CBr)NCC1CCCC1(F)F.
What is the InChIKey of 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide?
The InChIKey is XUMUEACIQBEVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2NO/c10-5-3-8(14)13-6-7-2-1-4-9(7,11)12/h7H,1-2,4,6H2,(H,13,14).
What are the key properties of 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide?
3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide has a molecular weight of 266.08 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2,2-difluorocyclopentyl)methyl]prop-2-ynamide is sourced from PubChem (CID 131187065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).