(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine

C12H22FN — CID 170286984

IUPAC(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine
SMILESCC[C@]1(NC)CC=CC(C)(CCF)C1
InChIInChI=1S/C12H22FN/c1-4-12(14-3)7-5-6-11(2,10-12)8-9-13/h5-6,14H,4,7-10H2,1-3H3/t11?,12-/m0/s1
InChIKeyNPGSRTOXRALTOY-KIYNQFGBSA-N
MW199.31 g/mol
LogP3.07
Rot. Bonds4

About (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine

(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine (PubChem CID 170286984) has the molecular formula C12H22FN and a molecular weight of 199.31 g/mol. Its IUPAC name is (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine
PubChem CID170286984
Molecular FormulaC12H22FN
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Name(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine
SMILESCC[C@]1(NC)CC=CC(C)(CCF)C1
InChIInChI=1S/C12H22FN/c1-4-12(14-3)7-5-6-11(2,10-12)8-9-13/h5-6,14H,4,7-10H2,1-3H3/t11?,12-/m0/s1
InChIKeyNPGSRTOXRALTOY-KIYNQFGBSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine?
The IUPAC name of (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine (CID 170286984) is (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine.
What is the SMILES notation for (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine?
The canonical SMILES for (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine is CC[C@]1(NC)CC=CC(C)(CCF)C1.
What is the InChIKey of (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine?
The InChIKey is NPGSRTOXRALTOY-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H22FN/c1-4-12(14-3)7-5-6-11(2,10-12)8-9-13/h5-6,14H,4,7-10H2,1-3H3/t11?,12-/m0/s1.
What are the key properties of (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine?
(1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine has a molecular weight of 199.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethyl-5-(2-fluoroethyl)-N,5-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 170286984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).