4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol

C16H24FNO — CID 107701911

IUPAC4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
SMILESCC(C)C1CCCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C16H24FNO/c1-12(2)13-4-3-8-18(9-7-13)11-14-10-15(17)5-6-16(14)19/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3
InChIKeyHMQAAXHLZRGRTL-UHFFFAOYSA-N
MW265.37 g/mol
LogP3.79
Rot. Bonds3

About 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol

4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol (PubChem CID 107701911) has the molecular formula C16H24FNO and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
PubChem CID107701911
Molecular FormulaC16H24FNO
Molecular Weight265.37 g/mol
Exact Mass265.18
IUPAC Name4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
SMILESCC(C)C1CCCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C16H24FNO/c1-12(2)13-4-3-8-18(9-7-13)11-14-10-15(17)5-6-16(14)19/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3
InChIKeyHMQAAXHLZRGRTL-UHFFFAOYSA-N
XLogP3.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenyl]methanamine
CID 64763360
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
[5-fluoro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methanamine
CID 103494258
4-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
4-fluoro-2-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 103947572
4-(1-chloroethyl)-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
CID 106838045
2-bromo-6-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 82981234
1-[1-[(2-amino-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 106835532
4-fluoro-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]phenol
CID 104869103
6-methyl-2-[(4-propan-2-ylazepan-1-yl)methyl]pyridin-3-ol
CID 82980583

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The IUPAC name of 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol (CID 107701911) is 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The canonical SMILES for 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol is CC(C)C1CCCN(Cc2cc(F)ccc2O)CC1.
What is the InChIKey of 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
The InChIKey is HMQAAXHLZRGRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO/c1-12(2)13-4-3-8-18(9-7-13)11-14-10-15(17)5-6-16(14)19/h5-6,10,12-13,19H,3-4,7-9,11H2,1-2H3.
What are the key properties of 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol?
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol has a molecular weight of 265.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol is sourced from PubChem (CID 107701911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).