2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile

C13H18ClF3N2 — CID 58329751

IUPAC2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile
SMILESCN=C1CCC(C(Cl)(C#N)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H18ClF3N2/c1-19-11-5-3-10(4-6-11)12(14,9-18)7-2-8-13(15,16)17/h10H,2-8H2,1H3/b19-11-
InChIKeySIZYJWLSOAQHNS-ODLFYWEKSA-N
MW294.75 g/mol
LogP4.48
Rot. Bonds4

About 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile

2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile (PubChem CID 58329751) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile.

Molecular Properties

Compound Name2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile
PubChem CID58329751
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC Name2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile
SMILESCN=C1CCC(C(Cl)(C#N)CCCC(F)(F)F)CC1
InChIInChI=1S/C13H18ClF3N2/c1-19-11-5-3-10(4-6-11)12(14,9-18)7-2-8-13(15,16)17/h10H,2-8H2,1H3/b19-11-
InChIKeySIZYJWLSOAQHNS-ODLFYWEKSA-N
XLogP4.48
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile?
The IUPAC name of 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile (CID 58329751) is 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile.
What is the SMILES notation for 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile?
The canonical SMILES for 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile is CN=C1CCC(C(Cl)(C#N)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile?
The InChIKey is SIZYJWLSOAQHNS-ODLFYWEKSA-N. The full InChI is InChI=1S/C13H18ClF3N2/c1-19-11-5-3-10(4-6-11)12(14,9-18)7-2-8-13(15,16)17/h10H,2-8H2,1H3/b19-11-.
What are the key properties of 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile?
2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile has a molecular weight of 294.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6,6,6-trifluoro-2-(4-methyliminocyclohexyl)hexanenitrile is sourced from PubChem (CID 58329751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).