1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C8H12FNO — CID 162380883

IUPAC1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CF
InChIInChI=1S/C8H12FNO/c1-2-8(11)10-5-3-4-7(10)6-9/h2,7H,1,3-6H2
InChIKeySCDJQKBWIBCZQE-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.13
Rot. Bonds2

About 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380883) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162380883
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1CF
InChIInChI=1S/C8H12FNO/c1-2-8(11)10-5-3-4-7(10)6-9/h2,7H,1,3-6H2
InChIKeySCDJQKBWIBCZQE-UHFFFAOYSA-N
XLogP1.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380883) is 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1CF.
What is the InChIKey of 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SCDJQKBWIBCZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO/c1-2-8(11)10-5-3-4-7(10)6-9/h2,7H,1,3-6H2.
What are the key properties of 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 157.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).