N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide

C19H16F4N2O — CID 20824786

IUPACN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)NCCCC)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O/c1-3-4-9-25-18(26)15-11-13(20)6-7-14(15)12-5-8-17(24-2)16(10-12)19(21,22)23/h5-8,10-11H,3-4,9H2,1H3,(H,25,26)
InChIKeyJSCCEVHNPRCLFT-UHFFFAOYSA-N
MW364.34 g/mol
LogP5.59
Rot. Bonds5

About N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide

N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 20824786) has the molecular formula C19H16F4N2O and a molecular weight of 364.34 g/mol. Its IUPAC name is N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
PubChem CID20824786
Molecular FormulaC19H16F4N2O
Molecular Weight364.34 g/mol
Exact Mass364.12
IUPAC NameN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)NCCCC)cc1C(F)(F)F
InChIInChI=1S/C19H16F4N2O/c1-3-4-9-25-18(26)15-11-13(20)6-7-14(15)12-5-8-17(24-2)16(10-12)19(21,22)23/h5-8,10-11H,3-4,9H2,1H3,(H,25,26)
InChIKeyJSCCEVHNPRCLFT-UHFFFAOYSA-N
XLogP5.59
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Grl-0617
CID 24941262
LY 188544
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N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-2-methylbenzamide
CID 168283392
2-[2,4-bis(trifluoromethyl)phenyl]-N-[3-(6-oxo-1H-pyridin-2-yl)prop-2-ynyl]-N-phenylacetamide
CID 168286396
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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide (CID 20824786) is N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide is [C-]#[N+]c1ccc(-c2ccc(F)cc2C(=O)NCCCC)cc1C(F)(F)F.
What is the InChIKey of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JSCCEVHNPRCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O/c1-3-4-9-25-18(26)15-11-13(20)6-7-14(15)12-5-8-17(24-2)16(10-12)19(21,22)23/h5-8,10-11H,3-4,9H2,1H3,(H,25,26).
What are the key properties of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide?
N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 364.34 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 20824786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).