4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

C25H34F2N2O — CID 161186862

IUPAC4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1N.CC(C)c1cc(F)cc(C(C)C)c1OC#N
InChIInChI=1S/C13H16FNO.C12H18FN/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-6,8-9H,1-4H3;5-8H,14H2,1-4H3
InChIKeyUTESDLBTUOEIST-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.59
Rot. Bonds5

About 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate

4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (PubChem CID 161186862) has the molecular formula C25H34F2N2O and a molecular weight of 416.56 g/mol. Its IUPAC name is 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.

Molecular Properties

Compound Name4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
PubChem CID161186862
Molecular FormulaC25H34F2N2O
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
SMILESCC(C)c1cc(F)cc(C(C)C)c1N.CC(C)c1cc(F)cc(C(C)C)c1OC#N
InChIInChI=1S/C13H16FNO.C12H18FN/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-6,8-9H,1-4H3;5-8H,14H2,1-4H3
InChIKeyUTESDLBTUOEIST-UHFFFAOYSA-N
XLogP7.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 137403019
[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 164927383
3-(dimethylamino)propane-1-sulfonamide;1-[3-(dimethylamino)propylsulfonyl]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate
CID 160800301
4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
CID 163443828
2-(3,5-difluoro-2-methoxyphenyl)propanenitrile
CID 84774139
4-(2-amino-5-fluoro-3-propan-2-ylphenyl)-2-methyl-1H-pyridine-2-carbonitrile
CID 150715666
4-chloro-2,6-di(propan-2-yl)aniline
CID 10889198
2-cyclopropyloxy-1,5-difluoro-3-propan-2-ylbenzene
CID 164786407
2-[(1R)-1-aminoethyl]-6-bromo-4-fluoroaniline
CID 131118932
bis(4-[4-amino-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)aniline);sulfur dioxide
CID 166682313
5-fluoro-2-(3-methylbutan-2-yl)-1,3-di(propan-2-yl)benzene
CID 170013663
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The IUPAC name of 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate (CID 161186862) is 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate.
What is the SMILES notation for 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The canonical SMILES for 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is CC(C)c1cc(F)cc(C(C)C)c1N.CC(C)c1cc(F)cc(C(C)C)c1OC#N.
What is the InChIKey of 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
The InChIKey is UTESDLBTUOEIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO.C12H18FN/c1-8(2)11-5-10(14)6-12(9(3)4)13(11)16-7-15;1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-6,8-9H,1-4H3;5-8H,14H2,1-4H3.
What are the key properties of 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate?
4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate has a molecular weight of 416.56 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-di(propan-2-yl)aniline;[4-fluoro-2,6-di(propan-2-yl)phenyl] cyanate is sourced from PubChem (CID 161186862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).