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

C19H26F3NO2S — CID 67054743

IUPACtert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(Sc2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyWKRLXCGZPQMTRQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.13
Rot. Bonds4

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

tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid (PubChem CID 67054743) has the molecular formula C19H26F3NO2S and a molecular weight of 389.48 g/mol. Its IUPAC name is tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
PubChem CID67054743
Molecular FormulaC19H26F3NO2S
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Nametert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(Sc2cccc(C(F)(F)F)c2)CC1)C(=O)O
InChIInChI=1S/C19H26F3NO2S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyWKRLXCGZPQMTRQ-UHFFFAOYSA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid (CID 67054743) is tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid is CC(C)(C)N(CC1CCC(Sc2cccc(C(F)(F)F)c2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid?
The InChIKey is WKRLXCGZPQMTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2S/c1-18(2,3)23(17(24)25)12-13-7-9-15(10-8-13)26-16-6-4-5-14(11-16)19(20,21)22/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid?
tert-butyl-[[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]methyl]carbamic acid has a molecular weight of 389.48 g/mol, XLogP of 6.13, 4 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]methyl]carbamic acid is sourced from PubChem (CID 67054743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).