tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid

C18H24F3NO2S — CID 67054740

IUPACtert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO2S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)25-15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24)
InChIKeyITMOPSPTVQMVJC-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.89
Rot. Bonds3

About tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid

tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (PubChem CID 67054740) has the molecular formula C18H24F3NO2S and a molecular weight of 375.46 g/mol. Its IUPAC name is tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
PubChem CID67054740
Molecular FormulaC18H24F3NO2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Nametert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO2S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)25-15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24)
InChIKeyITMOPSPTVQMVJC-UHFFFAOYSA-N
XLogP5.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexanamine
CID 46190658
N-[2-[3-(difluoromethyl)phenyl]sulfanylethyl]-N-ethylcyclohexanamine
CID 46190659
(1R,2R,4R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)-4-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-1-ium-1-carboxylic acid
CID 57097860
Tert-butyl 3-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 58348257
Tert-butyl 4-(1-{[3-(trifluoromethyl)phenyl]thio}ethyl)piperidine-1-carboxylate
CID 59447278
[4-[3-(Trifluoromethyl)phenyl]sulfanylcyclohexyl]methylcarbamic acid
CID 67054668
Methyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054670
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]carbamic acid
CID 67054672
4-[3-(Trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
CID 67054678
4-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylic acid
CID 67054680
Tert-butyl 4-(3-(trifluoromethyl)phenylthio)piperidine-1-carboxylate
CID 67054688

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (CID 67054740) is tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The InChIKey is ITMOPSPTVQMVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2S/c1-17(2,3)22(16(23)24)13-7-9-14(10-8-13)25-15-6-4-5-12(11-15)18(19,20)21/h4-6,11,13-14H,7-10H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid has a molecular weight of 375.46 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).