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

C14H16F3NO2S — CID 67054692

IUPAC[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)9-2-1-3-12(8-9)21-11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20)
InChIKeyFNGKBTVPTDUPHY-UHFFFAOYSA-N
MW319.35 g/mol
LogP4.38
Rot. Bonds3

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

[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (PubChem CID 67054692) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
PubChem CID67054692
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)9-2-1-3-12(8-9)21-11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20)
InChIKeyFNGKBTVPTDUPHY-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid (CID 67054692) is [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is O=C(O)NC1CCC(Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
The InChIKey is FNGKBTVPTDUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)9-2-1-3-12(8-9)21-11-6-4-10(5-7-11)18-13(19)20/h1-3,8,10-11,18H,4-7H2,(H,19,20).
What are the key properties of [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid?
[4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid has a molecular weight of 319.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]sulfanylcyclohexyl]carbamic acid is sourced from PubChem (CID 67054692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).