tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine

C29H57F2N — CID 161294557

IUPACtert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine
SMILESCC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/C10H18F2.C10H20.C9H19N/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyVGUKYMLINDSSFY-UHFFFAOYSA-N
MW457.78 g/mol
LogP9.74
Rot. Bonds

About tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine

tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine (PubChem CID 161294557) has the molecular formula C29H57F2N and a molecular weight of 457.78 g/mol. Its IUPAC name is tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine.

Molecular Properties

Compound Nametert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine
PubChem CID161294557
Molecular FormulaC29H57F2N
Molecular Weight457.78 g/mol
Exact Mass457.45
IUPAC Nametert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine
SMILESCC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1
InChIInChI=1S/C10H18F2.C10H20.C9H19N/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyVGUKYMLINDSSFY-UHFFFAOYSA-N
XLogP9.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.78
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine?
The IUPAC name of tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine (CID 161294557) is tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine.
What is the SMILES notation for tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine?
The canonical SMILES for tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine is CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.
What is the InChIKey of tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine?
The InChIKey is VGUKYMLINDSSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2.C10H20.C9H19N/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10/h8H,4-7H2,1-3H3;9H,4-8H2,1-3H3;4-8H2,1-3H3.
What are the key properties of tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine?
tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine has a molecular weight of 457.78 g/mol, XLogP of 9.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;4-tert-butyl-1,1-difluorocyclohexane;1-tert-butylpiperidine is sourced from PubChem (CID 161294557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).