1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one

C7H9F2NO — CID 178198015

IUPAC1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@H](CN)C1(F)F
InChIInChI=1S/C7H9F2NO/c1-2-5(11)6-4(3-10)7(6,8)9/h2,4,6H,1,3,10H2/t4-,6-/m0/s1
InChIKeyATKKUFONZHCKQM-NJGYIYPDSA-N
MW161.15 g/mol
LogP0.58
Rot. Bonds3

About 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one

1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one (PubChem CID 178198015) has the molecular formula C7H9F2NO and a molecular weight of 161.15 g/mol. Its IUPAC name is 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one
PubChem CID178198015
Molecular FormulaC7H9F2NO
Molecular Weight161.15 g/mol
Exact Mass161.07
IUPAC Name1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@H](CN)C1(F)F
InChIInChI=1S/C7H9F2NO/c1-2-5(11)6-4(3-10)7(6,8)9/h2,4,6H,1,3,10H2/t4-,6-/m0/s1
InChIKeyATKKUFONZHCKQM-NJGYIYPDSA-N
XLogP0.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one (CID 178198015) is 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one is C=CC(=O)[C@@H]1[C@H](CN)C1(F)F.
What is the InChIKey of 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one?
The InChIKey is ATKKUFONZHCKQM-NJGYIYPDSA-N. The full InChI is InChI=1S/C7H9F2NO/c1-2-5(11)6-4(3-10)7(6,8)9/h2,4,6H,1,3,10H2/t4-,6-/m0/s1.
What are the key properties of 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one?
1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one has a molecular weight of 161.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-(aminomethyl)-2,2-difluorocyclopropyl]prop-2-en-1-one is sourced from PubChem (CID 178198015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).