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

C9H14F3NO2 — CID 20761456

IUPACmethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyRVFCAFRNSRLNJL-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.61
Rot. Bonds1

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

methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 20761456) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID20761456
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(N)CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyRVFCAFRNSRLNJL-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 20761456) is methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1(N)CCC(C(F)(F)F)CC1.
What is the InChIKey of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is RVFCAFRNSRLNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-7(14)8(13)4-2-6(3-5-8)9(10,11)12/h6H,2-5,13H2,1H3.
What are the key properties of methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate?
methyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.61, 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 is sourced from PubChem (CID 20761456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).