cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine

C21H21F6NO — CID 11633082

IUPACcis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
SMILESN[C@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19-/m0/s1
InChIKeyOGWFIIQUFKCEMC-OALUTQOASA-N
MW417.39 g/mol
LogP5.69
Rot. Bonds5

About cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine

cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine (PubChem CID 11633082) has the molecular formula C21H21F6NO and a molecular weight of 417.39 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
PubChem CID11633082
Molecular FormulaC21H21F6NO
Molecular Weight417.39 g/mol
Exact Mass417.15
IUPAC Namecis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine
SMILESN[C@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
InChIInChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19-/m0/s1
InChIKeyOGWFIIQUFKCEMC-OALUTQOASA-N
XLogP5.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine (CID 11633082) is cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine is N[C@H]1CC[C@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
The InChIKey is OGWFIIQUFKCEMC-OALUTQOASA-N. The full InChI is InChI=1S/C21H21F6NO/c22-20(23,24)16-8-14(9-17(10-16)21(25,26)27)12-29-13-19(7-6-18(28)11-19)15-4-2-1-3-5-15/h1-5,8-10,18H,6-7,11-13,28H2/t18-,19-/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine?
cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine has a molecular weight of 417.39 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentan-1-amine is sourced from PubChem (CID 11633082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).