(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine

C13H20F2N2 — CID 174552848

IUPAC(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine
SMILESCCC1C=CC=CC1(F)N1CC[C@@H](N)[C@H](F)C1
InChIInChI=1S/C13H20F2N2/c1-2-10-5-3-4-7-13(10,15)17-8-6-12(16)11(14)9-17/h3-5,7,10-12H,2,6,8-9,16H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyACMDQGDZTUWDPN-QZQSVVMZSA-N
MW242.31 g/mol
LogP2.18
Rot. Bonds2

About (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine

(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine (PubChem CID 174552848) has the molecular formula C13H20F2N2 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine
PubChem CID174552848
Molecular FormulaC13H20F2N2
Molecular Weight242.31 g/mol
Exact Mass242.16
IUPAC Name(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine
SMILESCCC1C=CC=CC1(F)N1CC[C@@H](N)[C@H](F)C1
InChIInChI=1S/C13H20F2N2/c1-2-10-5-3-4-7-13(10,15)17-8-6-12(16)11(14)9-17/h3-5,7,10-12H,2,6,8-9,16H2,1H3/t10?,11-,12-,13?/m1/s1
InChIKeyACMDQGDZTUWDPN-QZQSVVMZSA-N
XLogP2.18
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine?
The IUPAC name of (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine (CID 174552848) is (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine.
What is the SMILES notation for (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine?
The canonical SMILES for (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine is CCC1C=CC=CC1(F)N1CC[C@@H](N)[C@H](F)C1.
What is the InChIKey of (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine?
The InChIKey is ACMDQGDZTUWDPN-QZQSVVMZSA-N. The full InChI is InChI=1S/C13H20F2N2/c1-2-10-5-3-4-7-13(10,15)17-8-6-12(16)11(14)9-17/h3-5,7,10-12H,2,6,8-9,16H2,1H3/t10?,11-,12-,13?/m1/s1.
What are the key properties of (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine?
(3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine has a molecular weight of 242.31 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(6-ethyl-1-fluorocyclohexa-2,4-dien-1-yl)-3-fluoropiperidin-4-amine is sourced from PubChem (CID 174552848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).