1-tert-butyl-4-fluoro-4-methylazepane

C11H22FN — CID 135271490

IUPAC1-tert-butyl-4-fluoro-4-methylazepane
SMILESCC1(F)CCCN(C(C)(C)C)CC1
InChIInChI=1S/C11H22FN/c1-10(2,3)13-8-5-6-11(4,12)7-9-13/h5-9H2,1-4H3
InChIKeyWVLYKPDXFKVVDV-UHFFFAOYSA-N
MW187.30 g/mol
LogP3.00
Rot. Bonds

About 1-tert-butyl-4-fluoro-4-methylazepane

1-tert-butyl-4-fluoro-4-methylazepane (PubChem CID 135271490) has the molecular formula C11H22FN and a molecular weight of 187.30 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-4-methylazepane.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-4-methylazepane
PubChem CID135271490
Molecular FormulaC11H22FN
Molecular Weight187.30 g/mol
Exact Mass187.17
IUPAC Name1-tert-butyl-4-fluoro-4-methylazepane
SMILESCC1(F)CCCN(C(C)(C)C)CC1
InChIInChI=1S/C11H22FN/c1-10(2,3)13-8-5-6-11(4,12)7-9-13/h5-9H2,1-4H3
InChIKeyWVLYKPDXFKVVDV-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-Fluoro-1,2,2,3,3-pentamethylazepane
CID 176438890
(3R)-3-(fluoromethyl)-1-methylazepane
CID 89634388
(4R)-4-(fluoromethyl)-1-methylazepane
CID 89634390
(3R)-3-(1-fluoroethyl)-1-propan-2-ylazepane
CID 117804163
(4R)-4-(1-fluoroethyl)-1-propan-2-ylazepane
CID 117804167
(3R)-3-(difluoromethyl)-1-propan-2-ylazepane
CID 117804170
(3R)-3-(fluoromethyl)-1-propan-2-ylazepane
CID 117804171
(4R)-4-(difluoromethyl)-1-propan-2-ylazepane
CID 117804173
(3R)-1-propan-2-yl-3-(trifluoromethyl)azepane
CID 117804174
4-Fluoro-1-(3-methylbutyl)azepane
CID 118000407
3,4-Dimethyl-5-propan-2-yl-1-(2,2,2-trifluoroethyl)azepane
CID 123727372
2-Fluoro-1,5-dimethyl-4-propan-2-ylazepane
CID 123728205

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-4-methylazepane?
The IUPAC name of 1-tert-butyl-4-fluoro-4-methylazepane (CID 135271490) is 1-tert-butyl-4-fluoro-4-methylazepane.
What is the SMILES notation for 1-tert-butyl-4-fluoro-4-methylazepane?
The canonical SMILES for 1-tert-butyl-4-fluoro-4-methylazepane is CC1(F)CCCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-fluoro-4-methylazepane?
The InChIKey is WVLYKPDXFKVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN/c1-10(2,3)13-8-5-6-11(4,12)7-9-13/h5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-4-methylazepane?
1-tert-butyl-4-fluoro-4-methylazepane has a molecular weight of 187.30 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-4-methylazepane is sourced from PubChem (CID 135271490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).