1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine

C14H15F3N2O — CID 169353638

IUPAC1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1
InChIInChI=1S/C14H15F3N2O/c1-10-4-6-19(7-5-10)13-3-2-11(14(15,16)17)8-12(13)18-9-20/h2-3,8,10H,4-7H2,1H3
InChIKeyGZYRNTWMAOSKKJ-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.91
Rot. Bonds2

About 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine

1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine (PubChem CID 169353638) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine
PubChem CID169353638
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1
InChIInChI=1S/C14H15F3N2O/c1-10-4-6-19(7-5-10)13-3-2-11(14(15,16)17)8-12(13)18-9-20/h2-3,8,10H,4-7H2,1H3
InChIKeyGZYRNTWMAOSKKJ-UHFFFAOYSA-N
XLogP3.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 169353320
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339423
1-fluoro-2-isocyanato-4-(trifluoromethyl)benzene
CID 2733380
2-fluoro-1-isocyanato-4-(trifluoromethyl)benzene
CID 21286621
(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
1-ethoxy-2-isocyanato-4-(trifluoromethyl)benzene
CID 169352505
1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 162612181
2-isocyanato-1-nitro-4-(trifluoromethyl)benzene
CID 169353904
4-methyl-1-[4-methyl-2-(trifluoromethyl)phenyl]azocane
CID 163787367
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
3-bromo-4-(4-methylpiperidin-1-yl)benzoic acid
CID 45072132

Frequently Asked Questions

What is the IUPAC name of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine?
The IUPAC name of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine (CID 169353638) is 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine is CC1CCN(c2ccc(C(F)(F)F)cc2N=C=O)CC1.
What is the InChIKey of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine?
The InChIKey is GZYRNTWMAOSKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-10-4-6-19(7-5-10)13-3-2-11(14(15,16)17)8-12(13)18-9-20/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine?
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine has a molecular weight of 284.28 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine is sourced from PubChem (CID 169353638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).