N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C21H30FNO3 — CID 70708595

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESFc1cccc(C2(CNC3CCOC4(CCOCC4)C3)CCOCC2)c1
InChIInChI=1S/C21H30FNO3/c22-18-3-1-2-17(14-18)20(5-10-24-11-6-20)16-23-19-4-9-26-21(15-19)7-12-25-13-8-21/h1-3,14,19,23H,4-13,15-16H2
InChIKeyJYQSARPMCIFBMJ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.19
Rot. Bonds4

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70708595) has the molecular formula C21H30FNO3 and a molecular weight of 363.47 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70708595
Molecular FormulaC21H30FNO3
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESFc1cccc(C2(CNC3CCOC4(CCOCC4)C3)CCOCC2)c1
InChIInChI=1S/C21H30FNO3/c22-18-3-1-2-17(14-18)20(5-10-24-11-6-20)16-23-19-4-9-26-21(15-19)7-12-25-13-8-21/h1-3,14,19,23H,4-13,15-16H2
InChIKeyJYQSARPMCIFBMJ-UHFFFAOYSA-N
XLogP3.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
CID 72711952
1,9-Dioxaspiro[5.5]undec-4-yl{[1-(2-fluorophenyl)cyclopentyl]methyl}amine
CID 70751586
N-benzyl-2-[4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 68314329
2-(2,2-dimethyl-4-phenyloxan-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 2937474
N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}piperidin-3-amine
CID 56720670
4-(4-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820598
4-(3-Fluorobenzyl)-1-oxa-9-azaspiro[5.5]undecane
CID 86820599
(4S)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 99728057
(4S)-4-[(3-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 99728059
N-benzyl-2-[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]ethanamine
CID 3132844
(4R)-4-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane
CID 99728056
N-(cyclopentylmethyl)-2-[4-(4-fluorophenyl)-1-oxaspiro[5.5]undecan-4-yl]ethanamine
CID 129158751

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70708595) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Fc1cccc(C2(CNC3CCOC4(CCOCC4)C3)CCOCC2)c1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is JYQSARPMCIFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO3/c22-18-3-1-2-17(14-18)20(5-10-24-11-6-20)16-23-19-4-9-26-21(15-19)7-12-25-13-8-21/h1-3,14,19,23H,4-13,15-16H2.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 363.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 70708595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).