(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate

C11H19F2NO2 — CID 162724769

IUPAC(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,14)9(15)16-7-8-3-5-11(12,13)6-4-8/h8H,3-7,14H2,1-2H3
InChIKeyZGGRGKGSXWFJJQ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.09
Rot. Bonds3

About (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate

(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate (PubChem CID 162724769) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate
PubChem CID162724769
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate
SMILESCC(C)(N)C(=O)OCC1CCC(F)(F)CC1
InChIInChI=1S/C11H19F2NO2/c1-10(2,14)9(15)16-7-8-3-5-11(12,13)6-4-8/h8H,3-7,14H2,1-2H3
InChIKeyZGGRGKGSXWFJJQ-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 22561614
[4-(trifluoromethyl)cyclohexyl] (2S)-2-aminopropanoate
CID 156835232
[4-(trifluoromethyl)cyclohexyl] (2R)-2-aminopropanoate
CID 156835419
(4,4-Difluorocyclohexyl)methyl 2-(chloroamino)-2-methylpropanoate
CID 162724619
[4-(Trifluoromethyl)cyclohexyl] 2-amino-2-methylpropanoate;hydrochloride
CID 162724745
(4,4-Difluorocyclohexyl)methyl 2-amino-2-methylpropanoate;hydrochloride
CID 162724768
[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium
CID 166023241
[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate
CID 166023242
[(2S)-1-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]propan-2-yl]azanium chloride
CID 167633296
[4-(Trifluoromethyl)cyclohexyl]methyl 2-aminopropanoate;hydrochloride
CID 175306117
[4-(trifluoromethyl)cyclohexyl]methyl (2S)-2-aminopropanoate;hydrochloride
CID 175824560
2,2,2-Trifluoroethyl 1-aminocyclohexane-1-carboxylate
CID 15170736

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate?
The IUPAC name of (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate (CID 162724769) is (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate.
What is the SMILES notation for (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate?
The canonical SMILES for (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate is CC(C)(N)C(=O)OCC1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate?
The InChIKey is ZGGRGKGSXWFJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-10(2,14)9(15)16-7-8-3-5-11(12,13)6-4-8/h8H,3-7,14H2,1-2H3.
What are the key properties of (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate?
(4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate has a molecular weight of 235.27 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluorocyclohexyl)methyl 2-amino-2-methylpropanoate is sourced from PubChem (CID 162724769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).