2,3,4-trifluoro-6-heptyl-5-octylbenzamide

C22H34F3NO — CID 57359754

IUPAC2,3,4-trifluoro-6-heptyl-5-octylbenzamide
SMILESCCCCCCCCc1c(F)c(F)c(F)c(C(N)=O)c1CCCCCCC
InChIInChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-15-17-16(14-12-10-8-6-4-2)18(22(26)27)20(24)21(25)19(17)23/h3-15H2,1-2H3,(H2,26,27)
InChIKeyRMUCBARZYLPNQA-UHFFFAOYSA-N
MW385.51 g/mol
LogP6.62
Rot. Bonds14

About 2,3,4-trifluoro-6-heptyl-5-octylbenzamide

2,3,4-trifluoro-6-heptyl-5-octylbenzamide (PubChem CID 57359754) has the molecular formula C22H34F3NO and a molecular weight of 385.51 g/mol. Its IUPAC name is 2,3,4-trifluoro-6-heptyl-5-octylbenzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-6-heptyl-5-octylbenzamide
PubChem CID57359754
Molecular FormulaC22H34F3NO
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Name2,3,4-trifluoro-6-heptyl-5-octylbenzamide
SMILESCCCCCCCCc1c(F)c(F)c(F)c(C(N)=O)c1CCCCCCC
InChIInChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-15-17-16(14-12-10-8-6-4-2)18(22(26)27)20(24)21(25)19(17)23/h3-15H2,1-2H3,(H2,26,27)
InChIKeyRMUCBARZYLPNQA-UHFFFAOYSA-N
XLogP6.62
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 56.62
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'}

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Related Compounds

2,3,4,5-tetrafluoro-6-heptylbenzoic acid
CID 22465875
3-decylbenzene-1,2,4,5-tetracarboxamide
CID 175294645
argon;1,2,3,4,5-pentafluoro-6-pentylbenzene;hydrofluoride
CID 158257031
2,3,4,5,6-pentafluoro-N-(2,3,4,5,6-pentafluorobenzoyl)-N-tetradecylbenzamide
CID 91731924
2,3,4,5,6-pentafluoro-N-hexyl-N-(2,3,4,5,6-pentafluorobenzoyl)benzamide
CID 91732053
(2,3,5,6-tetrafluoro-4-pentylphenyl)methanamine
CID 19433002
4-decyl-2-fluoro-3-methylbenzamide
CID 57359826
6-dodecyl-3,4-diethyl-2-methylbenzamide
CID 174590576
2,3-dihexyl-4-methylbenzamide
CID 154326325
(2,3,4,5,6-pentakis-decylphenyl)urea
CID 173437569
butan-1-amine;3,4,5,6-tetrafluorophthalic acid
CID 88512457
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-6-heptyl-5-octylbenzamide?
The IUPAC name of 2,3,4-trifluoro-6-heptyl-5-octylbenzamide (CID 57359754) is 2,3,4-trifluoro-6-heptyl-5-octylbenzamide.
What is the SMILES notation for 2,3,4-trifluoro-6-heptyl-5-octylbenzamide?
The canonical SMILES for 2,3,4-trifluoro-6-heptyl-5-octylbenzamide is CCCCCCCCc1c(F)c(F)c(F)c(C(N)=O)c1CCCCCCC.
What is the InChIKey of 2,3,4-trifluoro-6-heptyl-5-octylbenzamide?
The InChIKey is RMUCBARZYLPNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3NO/c1-3-5-7-9-11-13-15-17-16(14-12-10-8-6-4-2)18(22(26)27)20(24)21(25)19(17)23/h3-15H2,1-2H3,(H2,26,27).
What are the key properties of 2,3,4-trifluoro-6-heptyl-5-octylbenzamide?
2,3,4-trifluoro-6-heptyl-5-octylbenzamide has a molecular weight of 385.51 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-6-heptyl-5-octylbenzamide is sourced from PubChem (CID 57359754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).