ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

C13H22F3NO2 — CID 64755909

IUPACethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-4-19-11(18)12(17-9(2)3)7-5-10(6-8-12)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyXDMNTLVBTQFAHD-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.04
Rot. Bonds4

About ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 64755909) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID64755909
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Nameethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-4-19-11(18)12(17-9(2)3)7-5-10(6-8-12)13(14,15)16/h9-10,17H,4-8H2,1-3H3
InChIKeyXDMNTLVBTQFAHD-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 64755909) is ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is XDMNTLVBTQFAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-4-19-11(18)12(17-9(2)3)7-5-10(6-8-12)13(14,15)16/h9-10,17H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 281.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(propan-2-ylamino)-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 64755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).