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

C19H15F4N2O- — CID 20824785

IUPACN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2/C([O-])=N/CCCC)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)/p-1
InChIKeyJSCCEVHNPRCLFT-UHFFFAOYSA-M
MW363.33 g/mol
LogP4.97
Rot. Bonds5

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

N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 20824785) has the molecular formula C19H15F4N2O- and a molecular weight of 363.33 g/mol. Its IUPAC name is N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate.

Molecular Properties

Compound NameN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate
PubChem CID20824785
Molecular FormulaC19H15F4N2O-
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC NameN-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate
SMILES[C-]#[N+]c1ccc(-c2ccc(F)cc2/C([O-])=N/CCCC)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)/p-1
InChIKeyJSCCEVHNPRCLFT-UHFFFAOYSA-M
XLogP4.97
TPSA39.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
CID 132596954
4-fluoro-4-methyl-2-phenyl-7-(trifluoromethyl)-5H-3,1-benzoxazepine
CID 177855904
12,12-difluoro-6-methoxy-11H-benzo[c][1]benzazocine
CID 20678499
11,11-difluoro-6-methoxy-12H-benzo[c][1]benzazocine
CID 20678500
fluoro 3-ethyl-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]benzenecarboximidate
CID 21283800
4-[3-(4-Fluorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl]-2-methylaniline
CID 69716859
N'-[2,5-dimethyl-4-[(E)-[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
CID 87490417
1,1,1,3,3,3-hexafluoro-2-(2-phenyl-4,5-dihydro-3H-1-benzazepin-7-yl)propan-2-ol
CID 90750938
N'-[2,5-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxyiminomethyl]phenyl]-N,N-dimethylmethanimidamide
CID 91151171
2,2,2-Trifluoro-1-[4-[(4-fluorophenyl)methylideneamino]-3-methylphenyl]ethanol
CID 130385841
ethenyl 3-(1,1-difluoroethyl)-N-(3-fluoro-2-methylphenyl)benzenecarboximidate;fluoromethane
CID 142206335
(3,4-Dimethylphenyl)-[4-methylidene-6-(trifluoromethyl)quinolin-3-ylidene]methanol
CID 163887004

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate (CID 20824785) is N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate is [C-]#[N+]c1ccc(-c2ccc(F)cc2/C([O-])=N/CCCC)cc1C(F)(F)F.
What is the InChIKey of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate?
The InChIKey is JSCCEVHNPRCLFT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate?
N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 363.33 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 20824785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).