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

C10H17ClF3NO2 — CID 22561613

IUPACethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C10H16F3NO2.ClH/c1-2-16-8(15)9(14)5-3-7(4-6-9)10(11,12)13;/h7H,2-6,14H2,1H3;1H
InChIKeyIDNSPDBNGWHARN-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.42
Rot. Bonds2

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

ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride (PubChem CID 22561613) has the molecular formula C10H17ClF3NO2 and a molecular weight of 275.70 g/mol. Its IUPAC name is ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
PubChem CID22561613
Molecular FormulaC10H17ClF3NO2
Molecular Weight275.70 g/mol
Exact Mass275.09
IUPAC Nameethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C10H16F3NO2.ClH/c1-2-16-8(15)9(14)5-3-7(4-6-9)10(11,12)13;/h7H,2-6,14H2,1H3;1H
InChIKeyIDNSPDBNGWHARN-UHFFFAOYSA-N
XLogP2.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride (CID 22561613) is ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1(N)CCC(C(F)(F)F)CC1.Cl.
What is the InChIKey of ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is IDNSPDBNGWHARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2.ClH/c1-2-16-8(15)9(14)5-3-7(4-6-9)10(11,12)13;/h7H,2-6,14H2,1H3;1H.
What are the key properties of ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride?
ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 275.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 22561613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).