trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine

C27H30FNO — CID 59617439

IUPACtrans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C3(F)COC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H30FNO/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-22(16-24)20-12-14-23(15-13-20)27(28)17-30-18-27/h2-3,5-7,10-15,19,22,24,29H,4,8-9,16-18H2,1H3/t19-,22+,24+/m1/s1
InChIKeyPGJIJGAYMWBHTG-UCFCWBNQSA-N
MW403.54 g/mol
LogP6.41
Rot. Bonds5

About trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine

trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine (PubChem CID 59617439) has the molecular formula C27H30FNO and a molecular weight of 403.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine
PubChem CID59617439
Molecular FormulaC27H30FNO
Molecular Weight403.54 g/mol
Exact Mass403.23
IUPAC Nametrans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine
SMILESC[C@@H](N[C@H]1CCC[C@H](c2ccc(C3(F)COC3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H30FNO/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-22(16-24)20-12-14-23(15-13-20)27(28)17-30-18-27/h2-3,5-7,10-15,19,22,24,29H,4,8-9,16-18H2,1H3/t19-,22+,24+/m1/s1
InChIKeyPGJIJGAYMWBHTG-UCFCWBNQSA-N
XLogP6.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine (CID 59617439) is trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine is C[C@@H](N[C@H]1CCC[C@H](c2ccc(C3(F)COC3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?
The InChIKey is PGJIJGAYMWBHTG-UCFCWBNQSA-N. The full InChI is InChI=1S/C27H30FNO/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-22(16-24)20-12-14-23(15-13-20)27(28)17-30-18-27/h2-3,5-7,10-15,19,22,24,29H,4,8-9,16-18H2,1H3/t19-,22+,24+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine?
trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine has a molecular weight of 403.54 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-(3-fluorooxetan-3-yl)phenyl]-N-[(1R)-1-naphthalen-1-ylethyl]cyclohexan-1-amine is sourced from PubChem (CID 59617439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).