4-(3,3-dimethylbutyl)-4-fluoroazepane

C12H24FN — CID 103983980

IUPAC4-(3,3-dimethylbutyl)-4-fluoroazepane
SMILESCC(C)(C)CCC1(F)CCCNCC1
InChIInChI=1S/C12H24FN/c1-11(2,3)6-7-12(13)5-4-9-14-10-8-12/h14H,4-10H2,1-3H3
InChIKeyUHNHNDYKOIOWLZ-UHFFFAOYSA-N
MW201.33 g/mol
LogP3.29
Rot. Bonds2

About 4-(3,3-dimethylbutyl)-4-fluoroazepane

4-(3,3-dimethylbutyl)-4-fluoroazepane (PubChem CID 103983980) has the molecular formula C12H24FN and a molecular weight of 201.33 g/mol. Its IUPAC name is 4-(3,3-dimethylbutyl)-4-fluoroazepane.

Molecular Properties

Compound Name4-(3,3-dimethylbutyl)-4-fluoroazepane
PubChem CID103983980
Molecular FormulaC12H24FN
Molecular Weight201.33 g/mol
Exact Mass201.19
IUPAC Name4-(3,3-dimethylbutyl)-4-fluoroazepane
SMILESCC(C)(C)CCC1(F)CCCNCC1
InChIInChI=1S/C12H24FN/c1-11(2,3)6-7-12(13)5-4-9-14-10-8-12/h14H,4-10H2,1-3H3
InChIKeyUHNHNDYKOIOWLZ-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-4-(3,3,3-trifluoropropyl)piperidine
CID 112563135
4-fluoro-4-(3-methylsulfonylpropyl)azepane
CID 103983944
2-(4-fluoropiperidin-4-yl)ethanamine
CID 84731210
3-(2,2-dimethylpropyl)-3-fluoropyrrolidine
CID 83815669
4-fluoro-4-(3-phenylpropyl)azepane
CID 103984045
3-fluoro-3-propylpiperidine
CID 83815245
(3R)-3-fluoro-3-propylpiperidine
CID 89109872
2-(3,3-dimethylbutyl)-2-methylpyrrolidine
CID 66466219
4-[(2,5-dimethylpyrrol-1-yl)methyl]-4-fluoroazepane
CID 84689295
4-fluoro-4-(4-methylpentyl)piperidine
CID 112563310
3-fluoro-3-(methoxymethyl)piperidine
CID 112562901
4-fluoro-4-(methylsulfanylmethyl)piperidine;hydrochloride
CID 157040671

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutyl)-4-fluoroazepane?
The IUPAC name of 4-(3,3-dimethylbutyl)-4-fluoroazepane (CID 103983980) is 4-(3,3-dimethylbutyl)-4-fluoroazepane.
What is the SMILES notation for 4-(3,3-dimethylbutyl)-4-fluoroazepane?
The canonical SMILES for 4-(3,3-dimethylbutyl)-4-fluoroazepane is CC(C)(C)CCC1(F)CCCNCC1.
What is the InChIKey of 4-(3,3-dimethylbutyl)-4-fluoroazepane?
The InChIKey is UHNHNDYKOIOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN/c1-11(2,3)6-7-12(13)5-4-9-14-10-8-12/h14H,4-10H2,1-3H3.
What are the key properties of 4-(3,3-dimethylbutyl)-4-fluoroazepane?
4-(3,3-dimethylbutyl)-4-fluoroazepane has a molecular weight of 201.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutyl)-4-fluoroazepane is sourced from PubChem (CID 103983980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).