3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol

C18H24FNO — CID 65282605

IUPAC3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCCN(Cc2ccc(C#CCO)cc2F)CC1
InChIInChI=1S/C18H24FNO/c1-18(2)8-4-10-20(11-9-18)14-16-7-6-15(5-3-12-21)13-17(16)19/h6-7,13,21H,4,8-12,14H2,1-2H3
InChIKeySUFZLOPYOGLNDL-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.18
Rot. Bonds2

About 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol

3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol (PubChem CID 65282605) has the molecular formula C18H24FNO and a molecular weight of 289.39 g/mol. Its IUPAC name is 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
PubChem CID65282605
Molecular FormulaC18H24FNO
Molecular Weight289.39 g/mol
Exact Mass289.18
IUPAC Name3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCC1(C)CCCN(Cc2ccc(C#CCO)cc2F)CC1
InChIInChI=1S/C18H24FNO/c1-18(2)8-4-10-20(11-9-18)14-16-7-6-15(5-3-12-21)13-17(16)19/h6-7,13,21H,4,8-12,14H2,1-2H3
InChIKeySUFZLOPYOGLNDL-UHFFFAOYSA-N
XLogP3.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 62932654
3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 65282507
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65366205
3-[3-fluoro-4-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044307
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
3-[3-fluoro-4-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 102789146
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-(4-chlorophenyl)-1-[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
CID 23090944
1-[(4-amino-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403903
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 107458679
3-[4-(aminomethyl)-3-fluorophenyl]prop-2-yn-1-ol
CID 169485026
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol (CID 65282605) is 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol is CC1(C)CCCN(Cc2ccc(C#CCO)cc2F)CC1.
What is the InChIKey of 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is SUFZLOPYOGLNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO/c1-18(2)8-4-10-20(11-9-18)14-16-7-6-15(5-3-12-21)13-17(16)19/h6-7,13,21H,4,8-12,14H2,1-2H3.
What are the key properties of 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 289.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,4-dimethylazepan-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 65282605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).