cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine

C22H24F6N2O2 — CID 158126167

IUPACcis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine
SMILESN[C@@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1.N[C@H]1CC[C@@H](Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/2C11H12F3NO/c2*12-9-4-8(5-10(13)11(9)14)16-7-2-1-6(15)3-7/h2*4-7H,1-3,15H2/t2*6-,7+/m10/s1
InChIKeyFSEWJOTUMMSNFV-RMHGRBOHSA-N
MW462.43 g/mol
LogP4.72
Rot. Bonds4

About cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine

cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine (PubChem CID 158126167) has the molecular formula C22H24F6N2O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine
PubChem CID158126167
Molecular FormulaC22H24F6N2O2
Molecular Weight462.43 g/mol
Exact Mass462.17
IUPAC Namecis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine
SMILESN[C@@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1.N[C@H]1CC[C@@H](Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/2C11H12F3NO/c2*12-9-4-8(5-10(13)11(9)14)16-7-2-1-6(15)3-7/h2*4-7H,1-3,15H2/t2*6-,7+/m10/s1
InChIKeyFSEWJOTUMMSNFV-RMHGRBOHSA-N
XLogP4.72
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine?
The IUPAC name of cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine (CID 158126167) is cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine is N[C@@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1.N[C@H]1CC[C@@H](Oc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine?
The InChIKey is FSEWJOTUMMSNFV-RMHGRBOHSA-N. The full InChI is InChI=1S/2C11H12F3NO/c2*12-9-4-8(5-10(13)11(9)14)16-7-2-1-6(15)3-7/h2*4-7H,1-3,15H2/t2*6-,7+/m10/s1.
What are the key properties of cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine?
cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine has a molecular weight of 462.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine is sourced from PubChem (CID 158126167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).