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

C18H24F3NO2S — CID 67054741

IUPAC[1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO2S/c1-16(2,3)17(22-15(23)24)9-7-13(8-10-17)25-14-6-4-5-12(11-14)18(19,20)21/h4-6,11,13,22H,7-10H2,1-3H3,(H,23,24)
InChIKeyMFWQSJIAOWFCQR-UHFFFAOYSA-N
MW375.46 g/mol
LogP5.79
Rot. Bonds3

About [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid

[1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (PubChem CID 67054741) has the molecular formula C18H24F3NO2S and a molecular weight of 375.46 g/mol. Its IUPAC name is [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
PubChem CID67054741
Molecular FormulaC18H24F3NO2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name[1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESCC(C)(C)C1(NC(=O)O)CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO2S/c1-16(2,3)17(22-15(23)24)9-7-13(8-10-17)25-14-6-4-5-12(11-14)18(19,20)21/h4-6,11,13,22H,7-10H2,1-3H3,(H,23,24)
InChIKeyMFWQSJIAOWFCQR-UHFFFAOYSA-N
XLogP5.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The IUPAC name of [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (CID 67054741) is [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.
What is the SMILES notation for [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The canonical SMILES for [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is CC(C)(C)C1(NC(=O)O)CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The InChIKey is MFWQSJIAOWFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO2S/c1-16(2,3)17(22-15(23)24)9-7-13(8-10-17)25-14-6-4-5-12(11-14)18(19,20)21/h4-6,11,13,22H,7-10H2,1-3H3,(H,23,24).
What are the key properties of [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
[1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid has a molecular weight of 375.46 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).