1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

C15H6F7N — CID 20824744

IUPAC1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C15H6F7N/c1-23-13-5-3-9(7-11(13)15(20,21)22)8-2-4-12(16)10(6-8)14(17,18)19/h2-7H
InChIKeyKWZRRUSGJYDWCD-UHFFFAOYSA-N
MW333.21 g/mol
LogP6.08
Rot. Bonds1

About 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene

1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene (PubChem CID 20824744) has the molecular formula C15H6F7N and a molecular weight of 333.21 g/mol. Its IUPAC name is 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
PubChem CID20824744
Molecular FormulaC15H6F7N
Molecular Weight333.21 g/mol
Exact Mass333.04
IUPAC Name1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C15H6F7N/c1-23-13-5-3-9(7-11(13)15(20,21)22)8-2-4-12(16)10(6-8)14(17,18)19/h2-7H
InChIKeyKWZRRUSGJYDWCD-UHFFFAOYSA-N
XLogP6.08
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.21
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
CID 20824741
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
CID 107289637
4-(3-chlorophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 45156540
N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
CID 20824791
ethane;1-fluoro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene
CID 169205433
2-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]phenol
CID 53221517
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 25184302
[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]methylidenehydrazine
CID 168529818
2-chloro-5-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 53224344

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene (CID 20824744) is 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(-c2ccc(F)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is KWZRRUSGJYDWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F7N/c1-23-13-5-3-9(7-11(13)15(20,21)22)8-2-4-12(16)10(6-8)14(17,18)19/h2-7H.
What are the key properties of 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene?
1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 333.21 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 20824744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).