N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide

C8H12F3NO — CID 164555636

IUPACN-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide
SMILESC=C[C@H](C)NC(=O)C(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-4-5(2)12-7(13)6(3)8(9,10)11/h4-6H,1H2,2-3H3,(H,12,13)/t5-,6?/m0/s1
InChIKeyPEMJAGLKWXJUIF-ZBHICJROSA-N
MW195.18 g/mol
LogP1.88
Rot. Bonds3

About N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide

N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 164555636) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide
PubChem CID164555636
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC NameN-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide
SMILESC=C[C@H](C)NC(=O)C(C)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-4-5(2)12-7(13)6(3)8(9,10)11/h4-6H,1H2,2-3H3,(H,12,13)/t5-,6?/m0/s1
InChIKeyPEMJAGLKWXJUIF-ZBHICJROSA-N
XLogP1.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 51.88
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 N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide (CID 164555636) is N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide is C=C[C@H](C)NC(=O)C(C)C(F)(F)F.
What is the InChIKey of N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is PEMJAGLKWXJUIF-ZBHICJROSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-4-5(2)12-7(13)6(3)8(9,10)11/h4-6H,1H2,2-3H3,(H,12,13)/t5-,6?/m0/s1.
What are the key properties of N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide?
N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 195.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-but-3-en-2-yl]-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 164555636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).