N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide

C14H17F6N3O — CID 7222351

IUPACN-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide
SMILES[H]/N=C(\C)C(C#N)C(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6N3O/c1-8(22)10(7-21)12(13(15,16)17,14(18,19)20)23-11(24)9-5-3-2-4-6-9/h9-10,22H,2-6H2,1H3,(H,23,24)/b22-8+
InChIKeyZBHDZCLUHHKSLH-GZIVZEMBSA-N
MW357.30 g/mol
LogP3.73
Rot. Bonds4

About N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide

N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide (PubChem CID 7222351) has the molecular formula C14H17F6N3O and a molecular weight of 357.30 g/mol. Its IUPAC name is N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide
PubChem CID7222351
Molecular FormulaC14H17F6N3O
Molecular Weight357.30 g/mol
Exact Mass357.13
IUPAC NameN-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide
SMILES[H]/N=C(\C)C(C#N)C(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H17F6N3O/c1-8(22)10(7-21)12(13(15,16)17,14(18,19)20)23-11(24)9-5-3-2-4-6-9/h9-10,22H,2-6H2,1H3,(H,23,24)/b22-8+
InChIKeyZBHDZCLUHHKSLH-GZIVZEMBSA-N
XLogP3.73
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide (CID 7222351) is N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide is [H]/N=C(\C)C(C#N)C(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide?
The InChIKey is ZBHDZCLUHHKSLH-GZIVZEMBSA-N. The full InChI is InChI=1S/C14H17F6N3O/c1-8(22)10(7-21)12(13(15,16)17,14(18,19)20)23-11(24)9-5-3-2-4-6-9/h9-10,22H,2-6H2,1H3,(H,23,24)/b22-8+.
What are the key properties of N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide?
N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide has a molecular weight of 357.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1,1,1-trifluoro-4-imino-2-(trifluoromethyl)pentan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 7222351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).