cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride

C9H15ClF3NO2 — CID 67376517

IUPACcis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride
SMILESC[C@H]1CC(C(F)(F)F)CC[C@@]1(N)C(=O)O.Cl
InChIInChI=1S/C9H14F3NO2.ClH/c1-5-4-6(9(10,11)12)2-3-8(5,13)7(14)15;/h5-6H,2-4,13H2,1H3,(H,14,15);1H/t5-,6?,8-;/m0./s1
InChIKeyOYAAOKDKRSOYND-VPGPUOQGSA-N
MW261.67 g/mol
LogP2.19
Rot. Bonds1

About cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride

cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 67376517) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID67376517
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC Namecis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride
SMILESC[C@H]1CC(C(F)(F)F)CC[C@@]1(N)C(=O)O.Cl
InChIInChI=1S/C9H14F3NO2.ClH/c1-5-4-6(9(10,11)12)2-3-8(5,13)7(14)15;/h5-6H,2-4,13H2,1H3,(H,14,15);1H/t5-,6?,8-;/m0./s1
InChIKeyOYAAOKDKRSOYND-VPGPUOQGSA-N
XLogP2.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride (CID 67376517) is cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride is C[C@H]1CC(C(F)(F)F)CC[C@@]1(N)C(=O)O.Cl.
What is the InChIKey of cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is OYAAOKDKRSOYND-VPGPUOQGSA-N. The full InChI is InChI=1S/C9H14F3NO2.ClH/c1-5-4-6(9(10,11)12)2-3-8(5,13)7(14)15;/h5-6H,2-4,13H2,1H3,(H,14,15);1H/t5-,6?,8-;/m0./s1.
What are the key properties of cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride?
cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 261.67 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-amino-2-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 67376517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).