2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane

C14H28FN — CID 175612284

IUPAC2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane
SMILESCC(C)N1CCC(C)(F)CCC1C(C)(C)C
InChIInChI=1S/C14H28FN/c1-11(2)16-10-9-14(6,15)8-7-12(16)13(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyZADMXIXHDMZBKS-UHFFFAOYSA-N
MW229.38 g/mol
LogP4.02
Rot. Bonds1

About 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane

2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane (PubChem CID 175612284) has the molecular formula C14H28FN and a molecular weight of 229.38 g/mol. Its IUPAC name is 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane.

Molecular Properties

Compound Name2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane
PubChem CID175612284
Molecular FormulaC14H28FN
Molecular Weight229.38 g/mol
Exact Mass229.22
IUPAC Name2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane
SMILESCC(C)N1CCC(C)(F)CCC1C(C)(C)C
InChIInChI=1S/C14H28FN/c1-11(2)16-10-9-14(6,15)8-7-12(16)13(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyZADMXIXHDMZBKS-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-tert-butyl-1-propan-2-ylpiperidine
CID 171587843
(2S)-1-propan-2-yl-2-(trifluoromethyl)azetidine
CID 146615150
(7R)-7-tert-butyl-N,1-di(propan-2-yl)azepan-4-amine
CID 153291257
3,3-difluoro-1-propan-2-ylpyrrolidine;ethane;1-propan-2-yl-2-(trifluoromethyl)pyrrolidine
CID 166471018
1-(2-tert-butyl-5-fluoro-5-methylpiperidin-1-yl)ethanone
CID 170179080
(2S)-2-(1,1-difluoroethyl)-1-propan-2-ylpyrrolidine
CID 135201778
4-tert-butyl-1-propan-2-yl-2-(trifluoromethyl)piperidine
CID 163750936
1-(2-tert-butylazetidin-1-yl)ethanethiol
CID 137488025
1-fluoro-4-(4-fluoro-4-methylcyclohexyl)-1-methylcyclohexane
CID 54567710
1-[(2R)-but-3-en-2-yl]-4-fluoro-4-methylpiperidine
CID 174254467
2-(1-propan-2-ylpyrrolidin-2-yl)propan-2-ol
CID 72560293
1-[1-(3,5-dichlorophenyl)ethyl]-4-fluoro-4-methylpiperidine
CID 130192115

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane?
The IUPAC name of 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane (CID 175612284) is 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane.
What is the SMILES notation for 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane?
The canonical SMILES for 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane is CC(C)N1CCC(C)(F)CCC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane?
The InChIKey is ZADMXIXHDMZBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28FN/c1-11(2)16-10-9-14(6,15)8-7-12(16)13(3,4)5/h11-12H,7-10H2,1-6H3.
What are the key properties of 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane?
2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane has a molecular weight of 229.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane is sourced from PubChem (CID 175612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).