3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide

C12H12F3NO — CID 115627840

IUPAC3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+
InChIKeyIJIMIIOXDRZSSD-NSCUHMNNSA-N
MW243.23 g/mol
LogP2.80
Rot. Bonds4

About 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide

3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide (PubChem CID 115627840) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
PubChem CID115627840
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+
InChIKeyIJIMIIOXDRZSSD-NSCUHMNNSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N-[(E)-pent-3-enyl]pyridine-3-carboxamide
CID 115694724
4-chloro-2,5-difluoro-N-[(E)-pent-3-enyl]benzamide
CID 115868338
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138
4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid
CID 115910429
N-[(E)-pent-3-enyl]pyrimidine-5-carboxamide
CID 104626323
N-(5-amino-5-oxopentyl)-3,4,5-trifluorobenzamide
CID 103896382
3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175919
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528204
4-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 115628167
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 104578530
3-methoxy-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 115628304

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide (CID 115627840) is 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is IJIMIIOXDRZSSD-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h2-3,6-7H,4-5H2,1H3,(H,16,17)/b3-2+.
What are the key properties of 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide?
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 243.23 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 115627840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).