3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane

C45H81F9 — CID 158103459

IUPAC3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane
SMILESCC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1(F)F
InChIInChI=1S/2C10H18F2.C9H16F2.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-9(2,3)8-6-4-5-7-10(8,11)12;1-8(2,3)7-4-5-9(10,11)6-7;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h2*8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyFPNYZSUBZDNHND-UHFFFAOYSA-N
MW793.12 g/mol
LogP17.04
Rot. Bonds

About 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane

3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane (PubChem CID 158103459) has the molecular formula C45H81F9 and a molecular weight of 793.12 g/mol. Its IUPAC name is 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane.

Molecular Properties

Compound Name3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane
PubChem CID158103459
Molecular FormulaC45H81F9
Molecular Weight793.12 g/mol
Exact Mass792.62
IUPAC Name3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane
SMILESCC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1(F)F
InChIInChI=1S/2C10H18F2.C9H16F2.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-9(2,3)8-6-4-5-7-10(8,11)12;1-8(2,3)7-4-5-9(10,11)6-7;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h2*8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3
InChIKeyFPNYZSUBZDNHND-UHFFFAOYSA-N
XLogP17.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.12
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane 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 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane?
The IUPAC name of 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane (CID 158103459) is 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane.
What is the SMILES notation for 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane?
The canonical SMILES for 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane is CC(C)(C)C1CC(F)(F)C1.CC(C)(C)C1CC(F)C1.CC(C)(C)C1CCC(F)(F)C1.CC(C)(C)C1CCC(F)(F)CC1.CC(C)(C)C1CCCCC1(F)F.
What is the InChIKey of 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane?
The InChIKey is FPNYZSUBZDNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H18F2.C9H16F2.C8H14F2.C8H15F/c1-9(2,3)8-4-6-10(11,12)7-5-8;1-9(2,3)8-6-4-5-7-10(8,11)12;1-8(2,3)7-4-5-9(10,11)6-7;1-7(2,3)6-4-8(9,10)5-6;1-8(2,3)6-4-7(9)5-6/h2*8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;6-7H,4-5H2,1-3H3.
What are the key properties of 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane?
3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane has a molecular weight of 793.12 g/mol, XLogP of 17.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-difluorocyclobutane;2-tert-butyl-1,1-difluorocyclohexane;4-tert-butyl-1,1-difluorocyclohexane;3-tert-butyl-1,1-difluorocyclopentane;1-tert-butyl-3-fluorocyclobutane is sourced from PubChem (CID 158103459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).