2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane

C11H7ClF6S — CID 173468975

IUPAC2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane
SMILESFC(F)(F)c1cc(C2CCS2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H7ClF6S/c12-9-6(10(13,14)15)3-5(8-1-2-19-8)4-7(9)11(16,17)18/h3-4,8H,1-2H2
InChIKeyFMERPRXUTOSPIF-UHFFFAOYSA-N
MW320.69 g/mol
LogP5.56
Rot. Bonds1

About 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane

2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane (PubChem CID 173468975) has the molecular formula C11H7ClF6S and a molecular weight of 320.69 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane
PubChem CID173468975
Molecular FormulaC11H7ClF6S
Molecular Weight320.69 g/mol
Exact Mass319.99
IUPAC Name2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane
SMILESFC(F)(F)c1cc(C2CCS2)cc(C(F)(F)F)c1Cl
InChIInChI=1S/C11H7ClF6S/c12-9-6(10(13,14)15)3-5(8-1-2-19-8)4-7(9)11(16,17)18/h3-4,8H,1-2H2
InChIKeyFMERPRXUTOSPIF-UHFFFAOYSA-N
XLogP5.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.69
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67962907
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2-chloro-1-iodo-3,5-bis(trifluoromethyl)benzene
CID 44891192
1,2,4-trichloro-3-fluoro-5-(trifluoromethyl)benzene
CID 23233529
1,2-dichloro-5-fluoro-3-(trifluoromethyl)benzene
CID 119018682
2-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 21082583
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-oxazinan-2-one;hydrochloride
CID 171185811
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195520
2-chloro-3,5-bis(trifluoromethyl)aniline
CID 2757429
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 171252733
N-[4-chloro-3-(trifluoromethyl)phenyl]thiolan-3-amine
CID 43132893
2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 134418440

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane?
The IUPAC name of 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane (CID 173468975) is 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane.
What is the SMILES notation for 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane?
The canonical SMILES for 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane is FC(F)(F)c1cc(C2CCS2)cc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane?
The InChIKey is FMERPRXUTOSPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6S/c12-9-6(10(13,14)15)3-5(8-1-2-19-8)4-7(9)11(16,17)18/h3-4,8H,1-2H2.
What are the key properties of 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane?
2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane has a molecular weight of 320.69 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(trifluoromethyl)phenyl]thietane is sourced from PubChem (CID 173468975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).