2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane

C12H9ClF6S — CID 123451519

IUPAC2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane
SMILESFC(F)(F)c1cccc(CC2(C(F)(F)F)CSC2Cl)c1
InChIInChI=1S/C12H9ClF6S/c13-9-10(6-20-9,12(17,18)19)5-7-2-1-3-8(4-7)11(14,15)16/h1-4,9H,5-6H2
InChIKeyAPAOFXSMIABPKI-UHFFFAOYSA-N
MW334.71 g/mol
LogP5.11
Rot. Bonds2

About 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane

2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane (PubChem CID 123451519) has the molecular formula C12H9ClF6S and a molecular weight of 334.71 g/mol. Its IUPAC name is 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane.

Molecular Properties

Compound Name2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane
PubChem CID123451519
Molecular FormulaC12H9ClF6S
Molecular Weight334.71 g/mol
Exact Mass334.00
IUPAC Name2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane
SMILESFC(F)(F)c1cccc(CC2(C(F)(F)F)CSC2Cl)c1
InChIInChI=1S/C12H9ClF6S/c13-9-10(6-20-9,12(17,18)19)5-7-2-1-3-8(4-7)11(14,15)16/h1-4,9H,5-6H2
InChIKeyAPAOFXSMIABPKI-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.71
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(chloromethyl)cyclopentyl]methyl]-3-(trifluoromethyl)benzene
CID 66034453
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptan-1-amine
CID 62621040
[2-[[3-(trifluoromethyl)phenyl]methyl]thiolan-2-yl]methanamine
CID 83173473
[3-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentyl]methanamine
CID 65407301
3-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-ol
CID 65154101
3-cyclopentyl-3-[[3-(trifluoromethyl)phenyl]methyl]azetidine
CID 115927272
1-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane-1-carbonitrile
CID 65389527
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentyl]methyl]cyclopropanamine
CID 62723191
1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane
CID 63459682
1-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropan-1-amine
CID 106209964
2,5-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazinane;hydrochloride
CID 117226782
3-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
CID 112567629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane?
The IUPAC name of 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane (CID 123451519) is 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane.
What is the SMILES notation for 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane?
The canonical SMILES for 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane is FC(F)(F)c1cccc(CC2(C(F)(F)F)CSC2Cl)c1.
What is the InChIKey of 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane?
The InChIKey is APAOFXSMIABPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6S/c13-9-10(6-20-9,12(17,18)19)5-7-2-1-3-8(4-7)11(14,15)16/h1-4,9H,5-6H2.
What are the key properties of 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane?
2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane has a molecular weight of 334.71 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thietane is sourced from PubChem (CID 123451519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).