[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid

C15H18F3NO3 — CID 139433641

IUPAC[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C15H18F3NO3/c1-19(14(21)22)12-8-10(5-6-13(12)20)9-3-2-4-11(7-9)15(16,17)18/h2-4,7,10,12-13,20H,5-6,8H2,1H3,(H,21,22)/t10-,12-,13-/m0/s1
InChIKeyCLKYNUIIWKGEMF-DRZSPHRISA-N
MW317.31 g/mol
LogP3.31
Rot. Bonds2

About [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid

[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid (PubChem CID 139433641) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
PubChem CID139433641
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O
InChIInChI=1S/C15H18F3NO3/c1-19(14(21)22)12-8-10(5-6-13(12)20)9-3-2-4-11(7-9)15(16,17)18/h2-4,7,10,12-13,20H,5-6,8H2,1H3,(H,21,22)/t10-,12-,13-/m0/s1
InChIKeyCLKYNUIIWKGEMF-DRZSPHRISA-N
XLogP3.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid with MolForge

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Related Compounds

3-(Dimethylamino)-1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 12549087
3-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 17909606
Tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 45074239
Tert-butyl-[3-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]carbamic acid
CID 66611745
tert-butyl-[(2S)-1-hydroxy-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamic acid
CID 67065474
tert-butyl-[(2S,3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089259
tert-butyl-[(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089261
tert-butyl-[(E,2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089317
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67089318
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-2-yl]carbamic acid
CID 67089336
tert-butyl-[(2S,3S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
CID 67089370
tert-butyl-[(2S)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
CID 67145370

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid (CID 139433641) is [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1O.
What is the InChIKey of [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is CLKYNUIIWKGEMF-DRZSPHRISA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-19(14(21)22)12-8-10(5-6-13(12)20)9-3-2-4-11(7-9)15(16,17)18/h2-4,7,10,12-13,20H,5-6,8H2,1H3,(H,21,22)/t10-,12-,13-/m0/s1.
What are the key properties of [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid?
[(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 317.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-2-hydroxy-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 139433641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).