3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane

C16H22F8S2 — CID 87625053

IUPAC3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane
SMILESFC1CCCC(CC(F)(F)F)(SSC2(CC(F)(F)F)CCCC(F)C2)C1
InChIInChI=1S/C16H22F8S2/c17-11-3-1-5-13(7-11,9-15(19,20)21)25-26-14(10-16(22,23)24)6-2-4-12(18)8-14/h11-12H,1-10H2
InChIKeyJSTCPFYUFWOOKL-UHFFFAOYSA-N
MW430.47 g/mol
LogP7.57
Rot. Bonds5

About 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane

3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane (PubChem CID 87625053) has the molecular formula C16H22F8S2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane.

Molecular Properties

Compound Name3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane
PubChem CID87625053
Molecular FormulaC16H22F8S2
Molecular Weight430.47 g/mol
Exact Mass430.10
IUPAC Name3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane
SMILESFC1CCCC(CC(F)(F)F)(SSC2(CC(F)(F)F)CCCC(F)C2)C1
InChIInChI=1S/C16H22F8S2/c17-11-3-1-5-13(7-11,9-15(19,20)21)25-26-14(10-16(22,23)24)6-2-4-12(18)8-14/h11-12H,1-10H2
InChIKeyJSTCPFYUFWOOKL-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-1-propylcyclohexane
CID 54151474
6-fluorospiro[7.7]pentadecane
CID 129221884
3-methyl-1-(2,2,2-trifluoroethyl)cyclohexane-1-carbaldehyde
CID 131142601
trans-(1S,3R)-3-fluoro-1-methylcyclohexane-1-carbaldehyde
CID 45083526
3-fluoro-3-(3,3,3-trifluoropropyl)cyclohexan-1-amine
CID 112567440
7-(2,2,2-trifluoroethyl)bicyclo[4.1.0]heptan-7-amine
CID 79331490
3-fluoro-1-methylcyclohexane-1-carboxylic acid
CID 84764228
1-(2,2,2-trifluoroethyl)cyclopentan-1-amine
CID 82413873
3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
CID 125479072
1-(2,2,2-trifluoroethyl)cyclooctan-1-amine
CID 130515486
2,2,2-trifluoroethylsulfanylcyclopentane
CID 130682708
1-(4,4,4-trifluorobutyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 113326765

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane?
The IUPAC name of 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane (CID 87625053) is 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane.
What is the SMILES notation for 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane?
The canonical SMILES for 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane is FC1CCCC(CC(F)(F)F)(SSC2(CC(F)(F)F)CCCC(F)C2)C1.
What is the InChIKey of 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane?
The InChIKey is JSTCPFYUFWOOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F8S2/c17-11-3-1-5-13(7-11,9-15(19,20)21)25-26-14(10-16(22,23)24)6-2-4-12(18)8-14/h11-12H,1-10H2.
What are the key properties of 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane?
3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane has a molecular weight of 430.47 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[[3-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl]disulfanyl]-1-(2,2,2-trifluoroethyl)cyclohexane is sourced from PubChem (CID 87625053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).