methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride

C9H15ClF3NO2 — CID 67170841

IUPACmethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C9H14F3NO2.ClH/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12;/h6H,2-5,13H2,1H3;1H
InChIKeyOGBNPZNDLPXYPX-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.03
Rot. Bonds1

About methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride

methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 67170841) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID67170841
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC Namemethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C9H14F3NO2.ClH/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12;/h6H,2-5,13H2,1H3;1H
InChIKeyOGBNPZNDLPXYPX-UHFFFAOYSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1-aminocyclohexanoate
CID 4048819
Methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 10888360
Rac-methyl (1r,4r)-1-amino-4-methylcyclohexane-1-carboxylate hydrochloride
CID 21873084
Methyl 1-aminocyclohexane-1-carboxylate hydrochloride
CID 22645079
Methyl 1-amino-4,4-difluorocyclohexane-1-carboxylate
CID 59718808
Methyl 2-amino-2-(4,4-difluorocyclohexyl)acetate hydrochloride
CID 78166331
methyl (2R)-2-amino-3-(4,4-difluorocyclohexyl)propanoate hydrochloride
CID 167739069
Methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 20761456
1-Amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 22561606
Ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
CID 22561613
Ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 22561614
methyl (2S)-2-amino-4-cyclohexyl-4,4-difluorobutanoate
CID 58350204

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride (CID 67170841) is methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl.
What is the InChIKey of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is OGBNPZNDLPXYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2.ClH/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12;/h6H,2-5,13H2,1H3;1H.
What are the key properties of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 261.67 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67170841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).