cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine

C12H22F3NO — CID 166684416

IUPACcis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine
SMILESCCOC(C)C1CC[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-3-17-8(2)9-4-5-11(16)7-10(6-9)12(13,14)15/h8-11H,3-7,16H2,1-2H3/t8?,9?,10-,11+/m0/s1
InChIKeyAZQCYNDVWMPCQN-WFBLGPOFSA-N
MW253.31 g/mol
LogP3.11
Rot. Bonds3

About cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine

cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine (PubChem CID 166684416) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine
PubChem CID166684416
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Namecis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine
SMILESCCOC(C)C1CC[C@@H](N)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H22F3NO/c1-3-17-8(2)9-4-5-11(16)7-10(6-9)12(13,14)15/h8-11H,3-7,16H2,1-2H3/t8?,9?,10-,11+/m0/s1
InChIKeyAZQCYNDVWMPCQN-WFBLGPOFSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine?
The IUPAC name of cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine (CID 166684416) is cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine.
What is the SMILES notation for cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine?
The canonical SMILES for cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine is CCOC(C)C1CC[C@@H](N)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine?
The InChIKey is AZQCYNDVWMPCQN-WFBLGPOFSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-3-17-8(2)9-4-5-11(16)7-10(6-9)12(13,14)15/h8-11H,3-7,16H2,1-2H3/t8?,9?,10-,11+/m0/s1.
What are the key properties of cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine?
cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-5-(1-ethoxyethyl)-3-(trifluoromethyl)cycloheptan-1-amine is sourced from PubChem (CID 166684416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).