trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid

C10H16F3NO2 — CID 155106655

IUPACtrans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1CNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16/h7-8,14H,1-6H2,(H,15,16)/t7-,8-/m0/s1
InChIKeyLIJNEKDJAPMIDK-YUMQZZPRSA-N
MW239.24 g/mol
LogP2.03
Rot. Bonds4

About trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 155106655) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID155106655
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Nametrans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1CNCC(F)(F)F
InChIInChI=1S/C10H16F3NO2/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16/h7-8,14H,1-6H2,(H,15,16)/t7-,8-/m0/s1
InChIKeyLIJNEKDJAPMIDK-YUMQZZPRSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid (CID 155106655) is trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1CNCC(F)(F)F.
What is the InChIKey of trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is LIJNEKDJAPMIDK-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16F3NO2/c11-10(12,13)6-14-5-7-3-1-2-4-8(7)9(15)16/h7-8,14H,1-6H2,(H,15,16)/t7-,8-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 239.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[(2,2,2-trifluoroethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155106655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).