[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid

C13H14F3NO2S — CID 67054749

IUPAC[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(6-9)20-7-8-4-10(5-8)17-12(18)19/h1-3,6,8,10,17H,4-5,7H2,(H,18,19)
InChIKeyAEAPWANLVXMSKB-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.84
Rot. Bonds4

About [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid

[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid (PubChem CID 67054749) has the molecular formula C13H14F3NO2S and a molecular weight of 305.32 g/mol. Its IUPAC name is [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid
PubChem CID67054749
Molecular FormulaC13H14F3NO2S
Molecular Weight305.32 g/mol
Exact Mass305.07
IUPAC Name[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid
SMILESO=C(O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(6-9)20-7-8-4-10(5-8)17-12(18)19/h1-3,6,8,10,17H,4-5,7H2,(H,18,19)
InChIKeyAEAPWANLVXMSKB-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(Trifluoromethyl)phenyl]sulfonylprop-2-enylcarbamic acid
CID 53646028
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054692
Tert-butyl (cis)-4-((3-(trifluoromethyl)phenylthio)methyl)cyclohexylcarbamate
CID 67054713
Tert-butyl trans-3-(3-(trifluoromethyl)phenylthio)cyclobutylcarbamate
CID 67054714
[4-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
CID 67054728
[2,2-Dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid
CID 67054742
Tert-butyl trans-3-((3-(trifluoromethyl)-phenylthio)methyl)-cyclobutylcarbamate
CID 67054751
[4-[3-(Trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
CID 67054755
[3-[3-(Trifluoromethyl)phenyl]sulfonylcyclobutyl]carbamic acid
CID 67054762
[3-[3-(Trifluoromethyl)phenyl]sulfanylcyclobutyl]carbamic acid
CID 67054772

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid?
The IUPAC name of [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid (CID 67054749) is [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid?
The canonical SMILES for [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid is O=C(O)NC1CC(CSc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid?
The InChIKey is AEAPWANLVXMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2S/c14-13(15,16)9-2-1-3-11(6-9)20-7-8-4-10(5-8)17-12(18)19/h1-3,6,8,10,17H,4-5,7H2,(H,18,19).
What are the key properties of [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid?
[3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid has a molecular weight of 305.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67054749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).