N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide

C9H12F3NO — CID 176519546

IUPACN-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)N[C@@H](CCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-5-7(9(10,11)12)13-8(14)6-4-2/h6-7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyLVQHBVWMGCJDLE-ZETCQYMHSA-N
MW207.19 g/mol
LogP2.17
Rot. Bonds4

About N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide

N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide (PubChem CID 176519546) has the molecular formula C9H12F3NO and a molecular weight of 207.19 g/mol. Its IUPAC name is N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide
PubChem CID176519546
Molecular FormulaC9H12F3NO
Molecular Weight207.19 g/mol
Exact Mass207.09
IUPAC NameN-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide
SMILESC=C=CC(=O)N[C@@H](CCC)C(F)(F)F
InChIInChI=1S/C9H12F3NO/c1-3-5-7(9(10,11)12)13-8(14)6-4-2/h6-7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyLVQHBVWMGCJDLE-ZETCQYMHSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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5-ethylnona-1,2-dien-4-one
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2-propylpenta-3,4-dienoic acid
CID 55302925
N-methylsulfanylbuta-2,3-dienamide
CID 176523508
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
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N-[5-(prop-2-enoylamino)octan-3-yl]prop-2-enamide
CID 89197910
3,3,3-trifluoro-N-pent-1-yn-3-yl-2-(trifluoromethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide?
The IUPAC name of N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide (CID 176519546) is N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide.
What is the SMILES notation for N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide?
The canonical SMILES for N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide is C=C=CC(=O)N[C@@H](CCC)C(F)(F)F.
What is the InChIKey of N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide?
The InChIKey is LVQHBVWMGCJDLE-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12F3NO/c1-3-5-7(9(10,11)12)13-8(14)6-4-2/h6-7H,2-3,5H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide?
N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide has a molecular weight of 207.19 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1,1-trifluoropentan-2-yl]buta-2,3-dienamide is sourced from PubChem (CID 176519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).