(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol

C16H22FNO3 — CID 82683334

IUPAC(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
SMILESNc1ccc(F)cc1C(O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H22FNO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15,19H,3-8,10,18H2
InChIKeyQRVIJIRDNMCYTR-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.42
Rot. Bonds2

About (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol

(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol (PubChem CID 82683334) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
PubChem CID82683334
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
SMILESNc1ccc(F)cc1C(O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H22FNO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15,19H,3-8,10,18H2
InChIKeyQRVIJIRDNMCYTR-UHFFFAOYSA-N
XLogP2.42
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-5-fluorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 82686001
(2-amino-5-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 82697881
2,6-dioxaspiro[4.5]decan-9-yl-(4-fluoro-2-methylphenyl)methanol
CID 79912707
(5-bromo-2-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906542
(2,3-difluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79906842
(2,3-dichlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79902767
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
(2,3-difluorophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 79913258
(4-bromophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79900364
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfinyl)-4-fluoroaniline
CID 81192876
(2,6-dichlorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol
CID 79898859
(2,5-dibromophenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanol
CID 115823298

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol (CID 82683334) is (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol is Nc1ccc(F)cc1C(O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is QRVIJIRDNMCYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c17-12-1-2-14(18)13(9-12)15(19)11-3-6-21-16(10-11)4-7-20-8-5-16/h1-2,9,11,15,19H,3-8,10,18H2.
What are the key properties of (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol?
(2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 295.35 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 82683334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).