1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane

C9H13F5 — CID 146382834

IUPAC1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane
SMILESCCC(C)C1(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5/c1-3-6(2)7(9(12,13)14)4-8(10,11)5-7/h6H,3-5H2,1-2H3
InChIKeyCYHWWSWTOXVUFI-UHFFFAOYSA-N
MW216.19 g/mol
LogP4.01
Rot. Bonds2

About 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane

1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane (PubChem CID 146382834) has the molecular formula C9H13F5 and a molecular weight of 216.19 g/mol. Its IUPAC name is 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane.

Molecular Properties

Compound Name1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane
PubChem CID146382834
Molecular FormulaC9H13F5
Molecular Weight216.19 g/mol
Exact Mass216.09
IUPAC Name1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane
SMILESCCC(C)C1(C(F)(F)F)CC(F)(F)C1
InChIInChI=1S/C9H13F5/c1-3-6(2)7(9(12,13)14)4-8(10,11)5-7/h6H,3-5H2,1-2H3
InChIKeyCYHWWSWTOXVUFI-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-butan-2-yl-1-(trifluoromethyl)cyclopropane
CID 146393264
1-butan-2-yl-1-tert-butylcyclopropane
CID 123358420
1,1-difluoro-4-propan-2-yl-4-(trifluoromethyl)cyclohexane
CID 171746482
1-tert-butyl-1-(difluoromethyl)-3,3-difluorocyclobutane
CID 146488357
1,1-diethyl-2,2-bis(trifluoromethyl)cyclopropane
CID 121274265
1,1,2-triethyl-2-(trifluoromethyl)cyclopropane
CID 121274019
1-ethyl-2,2-difluoro-1-(trifluoromethyl)cyclopropane
CID 121274020
6-(1,1-difluoroethyl)-2,2-difluoro-6-propan-2-ylspiro[3.3]heptane
CID 174262930
4-propan-2-yl-4-(trifluoromethyl)cyclopentene
CID 89050504
1-butan-2-yl-1-methylcyclobutane;ethane
CID 167444741
1-propan-2-yl-1-(trifluoromethyl)cycloheptane
CID 146637016
2-butan-2-yl-6,6-difluoro-2-azaspiro[3.3]heptane
CID 130621001

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane?
The IUPAC name of 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane (CID 146382834) is 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane.
What is the SMILES notation for 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane?
The canonical SMILES for 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane is CCC(C)C1(C(F)(F)F)CC(F)(F)C1.
What is the InChIKey of 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane?
The InChIKey is CYHWWSWTOXVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F5/c1-3-6(2)7(9(12,13)14)4-8(10,11)5-7/h6H,3-5H2,1-2H3.
What are the key properties of 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane?
1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane has a molecular weight of 216.19 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane is sourced from PubChem (CID 146382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).