4-fluoro-4-(4-propan-2-ylphenyl)azepane

C15H22FN — CID 113361786

IUPAC4-fluoro-4-(4-propan-2-ylphenyl)azepane
SMILESCC(C)c1ccc(C2(F)CCCNCC2)cc1
InChIInChI=1S/C15H22FN/c1-12(2)13-4-6-14(7-5-13)15(16)8-3-10-17-11-9-15/h4-7,12,17H,3,8-11H2,1-2H3
InChIKeySFOKUWWELWXWRI-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.75
Rot. Bonds2

About 4-fluoro-4-(4-propan-2-ylphenyl)azepane

4-fluoro-4-(4-propan-2-ylphenyl)azepane (PubChem CID 113361786) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-fluoro-4-(4-propan-2-ylphenyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(4-propan-2-ylphenyl)azepane
PubChem CID113361786
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name4-fluoro-4-(4-propan-2-ylphenyl)azepane
SMILESCC(C)c1ccc(C2(F)CCCNCC2)cc1
InChIInChI=1S/C15H22FN/c1-12(2)13-4-6-14(7-5-13)15(16)8-3-10-17-11-9-15/h4-7,12,17H,3,8-11H2,1-2H3
InChIKeySFOKUWWELWXWRI-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-4-(4-phenylphenyl)azepane
CID 103983972
4-fluoro-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67540826
4-fluoro-4-(3-methylphenyl)azepane
CID 103984030
1-[4-(1-fluorocyclopentyl)phenyl]-N-methylethanamine
CID 84724859
4-(4-cyclobutylphenyl)-4-fluoropiperidine
CID 116507136
4-(methoxymethyl)-4-(4-propan-2-ylphenyl)piperidine
CID 82480025
2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane
CID 79116630
4-fluoro-4-(3-propylphenyl)azepane
CID 116546577
4-fluoro-4-(5-methylthiophen-2-yl)azepane
CID 103983843
2-[4-(4-fluoropiperidin-4-yl)phenyl]ethanamine
CID 84725143
3-fluoro-3-(4-propoxyphenyl)piperidine
CID 112562960
4-(3-cyclobutylphenyl)-4-fluoroazepane
CID 114607413

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(4-propan-2-ylphenyl)azepane?
The IUPAC name of 4-fluoro-4-(4-propan-2-ylphenyl)azepane (CID 113361786) is 4-fluoro-4-(4-propan-2-ylphenyl)azepane.
What is the SMILES notation for 4-fluoro-4-(4-propan-2-ylphenyl)azepane?
The canonical SMILES for 4-fluoro-4-(4-propan-2-ylphenyl)azepane is CC(C)c1ccc(C2(F)CCCNCC2)cc1.
What is the InChIKey of 4-fluoro-4-(4-propan-2-ylphenyl)azepane?
The InChIKey is SFOKUWWELWXWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-12(2)13-4-6-14(7-5-13)15(16)8-3-10-17-11-9-15/h4-7,12,17H,3,8-11H2,1-2H3.
What are the key properties of 4-fluoro-4-(4-propan-2-ylphenyl)azepane?
4-fluoro-4-(4-propan-2-ylphenyl)azepane has a molecular weight of 235.35 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(4-propan-2-ylphenyl)azepane is sourced from PubChem (CID 113361786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).