(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine

C25H32FNO — CID 72712149

IUPAC(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
SMILESC[C@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
InChIInChI=1S/C25H32FNO/c1-20(21-7-3-2-4-8-21)27-17-15-24(22-9-11-23(26)12-10-22)16-18-28-25(19-24)13-5-6-14-25/h2-4,7-12,20,27H,5-6,13-19H2,1H3/t20-,24+/m0/s1
InChIKeyXCESYEVAPKMFLS-GBXCKJPGSA-N
MW381.54 g/mol
LogP5.93
Rot. Bonds6

About (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine

(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine (PubChem CID 72712149) has the molecular formula C25H32FNO and a molecular weight of 381.54 g/mol. Its IUPAC name is (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
PubChem CID72712149
Molecular FormulaC25H32FNO
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Name(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine
SMILESC[C@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
InChIInChI=1S/C25H32FNO/c1-20(21-7-3-2-4-8-21)27-17-15-24(22-9-11-23(26)12-10-22)16-18-28-25(19-24)13-5-6-14-25/h2-4,7-12,20,27H,5-6,13-19H2,1H3/t20-,24+/m0/s1
InChIKeyXCESYEVAPKMFLS-GBXCKJPGSA-N
XLogP5.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine (CID 72712149) is (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine is C[C@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1.
What is the InChIKey of (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine?
The InChIKey is XCESYEVAPKMFLS-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H32FNO/c1-20(21-7-3-2-4-8-21)27-17-15-24(22-9-11-23(26)12-10-22)16-18-28-25(19-24)13-5-6-14-25/h2-4,7-12,20,27H,5-6,13-19H2,1H3/t20-,24+/m0/s1.
What are the key properties of (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine?
(1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine has a molecular weight of 381.54 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]ethyl]-1-phenylethanamine is sourced from PubChem (CID 72712149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).