[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate

C14H16F3NO3 — CID 163295017

IUPAC[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate
SMILESNC1CCC(O)(C(F)(F)F)CC1OC(=O)c1ccccc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)13(20)7-6-10(18)11(8-13)21-12(19)9-4-2-1-3-5-9/h1-5,10-11,20H,6-8,18H2
InChIKeyQUETVNSCAXVRCH-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.02
Rot. Bonds2

About [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate

[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate (PubChem CID 163295017) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate.

Molecular Properties

Compound Name[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate
PubChem CID163295017
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate
SMILESNC1CCC(O)(C(F)(F)F)CC1OC(=O)c1ccccc1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)13(20)7-6-10(18)11(8-13)21-12(19)9-4-2-1-3-5-9/h1-5,10-11,20H,6-8,18H2
InChIKeyQUETVNSCAXVRCH-UHFFFAOYSA-N
XLogP2.02
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzoyloxy-4-hydroxy-4-methylcyclopentyl) benzoate
CID 54070858
(4-aminooxan-3-yl) benzoate
CID 68668779
[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
[(1S,2R)-2-hydroxycycloheptyl] benzoate
CID 56958407
[(3R,4S)-4-aminothiolan-3-yl] benzoate;hydrochloride
CID 52993866
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] benzoate
CID 11593734
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2S,3S,5S)-3-amino-5-benzoyloxy-2-fluorocyclopentyl]methyl benzoate
CID 10360962
[4-(hydroxymethyl)-2-bicyclo[2.1.1]hexanyl] benzoate
CID 146435073

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate?
The IUPAC name of [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate (CID 163295017) is [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate.
What is the SMILES notation for [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate?
The canonical SMILES for [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate is NC1CCC(O)(C(F)(F)F)CC1OC(=O)c1ccccc1.
What is the InChIKey of [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate?
The InChIKey is QUETVNSCAXVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)13(20)7-6-10(18)11(8-13)21-12(19)9-4-2-1-3-5-9/h1-5,10-11,20H,6-8,18H2.
What are the key properties of [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate?
[2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate has a molecular weight of 303.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-hydroxy-5-(trifluoromethyl)cyclohexyl] benzoate is sourced from PubChem (CID 163295017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).