methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate

C9H14F3NO3 — CID 137347048

IUPACmethyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-15-7(14)8(13)4-2-6(3-5-8)16-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyDVBAGLWSMRHJBW-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.34
Rot. Bonds2

About methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate

methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate (PubChem CID 137347048) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate
PubChem CID137347048
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Namemethyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(OC(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c1-15-7(14)8(13)4-2-6(3-5-8)16-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyDVBAGLWSMRHJBW-UHFFFAOYSA-N
XLogP1.34
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 59562773
CID 59562773
CID 59562786
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CID 71246475
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CID 90413729
CID 90413729
CID 141311511
CID 141311511
CID 156890048
CID 156890048
CID 156890049
CID 156890049
CID 156890051
CID 156890051
CID 166800287
CID 166800287
CID 104458715
CID 104458715
CID 121604896
CID 121604896
CID 137347072
CID 137347072

Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate (CID 137347048) is methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate is COC(=O)C1(N)CCC(OC(F)(F)F)CC1.
What is the InChIKey of methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate?
The InChIKey is DVBAGLWSMRHJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-15-7(14)8(13)4-2-6(3-5-8)16-9(10,11)12/h6H,2-5,13H2,1H3.
What are the key properties of methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate?
methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate has a molecular weight of 241.21 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-amino-4-(trifluoromethoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 137347048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).