[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid

C19H26F3NO2S — CID 67054742

IUPAC[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)26-15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25)
InChIKeyDLJUPLWRRVVGEN-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.04
Rot. Bonds4

About [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid

[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid (PubChem CID 67054742) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid
PubChem CID67054742
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)26-15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25)
InChIKeyDLJUPLWRRVVGEN-UHFFFAOYSA-N
XLogP6.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[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
[2,2-Dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propyl]carbamic acid
CID 67054722
[4-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]cyclohexyl]carbamic acid
CID 67054728
Tert-butyl-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054740
[1-Tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
CID 67054741
Tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
CID 67054743
[1-Tert-butyl-4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]carbamic acid
CID 67054747
[3-[[3-(Trifluoromethyl)phenyl]sulfanylmethyl]cyclobutyl]carbamic acid
CID 67054749
Tert-butyl trans-3-((3-(trifluoromethyl)-phenylthio)methyl)-cyclobutylcarbamate
CID 67054751

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid (CID 67054742) is [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid?
The InChIKey is DLJUPLWRRVVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-18(2,3)16(23-17(24)25)12-7-9-14(10-8-12)26-15-6-4-5-13(11-15)19(20,21)22/h4-6,11-12,14,16,23H,7-10H2,1-3H3,(H,24,25).
What are the key properties of [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid?
[2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid has a molecular weight of 389.48 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]propyl]carbamic acid is sourced from PubChem (CID 67054742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).