(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C8H11F2NO — CID 167134956

IUPAC(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC=C[C@@H](C)NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C8H11F2NO/c1-3-5(2)11-7(12)6-4-8(6,9)10/h3,5-6H,1,4H2,2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyWKKMUBRKEMYXMG-RITPCOANSA-N
MW175.18 g/mol
LogP1.33
Rot. Bonds3

About (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide

(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 167134956) has the molecular formula C8H11F2NO and a molecular weight of 175.18 g/mol. Its IUPAC name is (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID167134956
Molecular FormulaC8H11F2NO
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESC=C[C@@H](C)NC(=O)[C@@H]1CC1(F)F
InChIInChI=1S/C8H11F2NO/c1-3-5(2)11-7(12)6-4-8(6,9)10/h3,5-6H,1,4H2,2H3,(H,11,12)/t5-,6+/m1/s1
InChIKeyWKKMUBRKEMYXMG-RITPCOANSA-N
XLogP1.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 167134956) is (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide is C=C[C@@H](C)NC(=O)[C@@H]1CC1(F)F.
What is the InChIKey of (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is WKKMUBRKEMYXMG-RITPCOANSA-N. The full InChI is InChI=1S/C8H11F2NO/c1-3-5(2)11-7(12)6-4-8(6,9)10/h3,5-6H,1,4H2,2H3,(H,11,12)/t5-,6+/m1/s1.
What are the key properties of (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
(1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 175.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2R)-but-3-en-2-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167134956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).