4-(azepan-1-ylmethyl)-2-fluorophenol

C13H18FNO — CID 107693924

IUPAC4-(azepan-1-ylmethyl)-2-fluorophenol
SMILESOc1ccc(CN2CCCCCC2)cc1F
InChIInChI=1S/C13H18FNO/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2
InChIKeyYLBDSPXSECEDEP-UHFFFAOYSA-N
MW223.29 g/mol
LogP2.91
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-2-fluorophenol

4-(azepan-1-ylmethyl)-2-fluorophenol (PubChem CID 107693924) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-fluorophenol.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-fluorophenol
PubChem CID107693924
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name4-(azepan-1-ylmethyl)-2-fluorophenol
SMILESOc1ccc(CN2CCCCCC2)cc1F
InChIInChI=1S/C13H18FNO/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2
InChIKeyYLBDSPXSECEDEP-UHFFFAOYSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
2-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenol
CID 107693923
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
CID 47003390
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-fluorophenol
CID 107694036
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-fluoro-4-[(4-propylpiperidin-1-yl)methyl]phenol
CID 107694032
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
5-(azepan-1-ylmethyl)-2-bromophenol
CID 117220063
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970
1-[[4-(2,2-dimethylpropyl)-3-fluorophenyl]methyl]piperidine
CID 169075487
2-fluoro-4-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 107694025

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-fluorophenol?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-fluorophenol (CID 107693924) is 4-(azepan-1-ylmethyl)-2-fluorophenol.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-fluorophenol?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-fluorophenol is Oc1ccc(CN2CCCCCC2)cc1F.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-fluorophenol?
The InChIKey is YLBDSPXSECEDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15/h5-6,9,16H,1-4,7-8,10H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-fluorophenol?
4-(azepan-1-ylmethyl)-2-fluorophenol has a molecular weight of 223.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-fluorophenol is sourced from PubChem (CID 107693924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).