2-fluoro-1,5-dimethyl-4-propan-2-ylazepane

C11H22FN — CID 123728205

IUPAC2-fluoro-1,5-dimethyl-4-propan-2-ylazepane
SMILESCC(C)C1CC(F)N(C)CCC1C
InChIInChI=1S/C11H22FN/c1-8(2)10-7-11(12)13(4)6-5-9(10)3/h8-11H,5-7H2,1-4H3
InChIKeyATCKHCIJDYNSRO-UHFFFAOYSA-N
MW187.30 g/mol
LogP2.92
Rot. Bonds1

About 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane

2-fluoro-1,5-dimethyl-4-propan-2-ylazepane (PubChem CID 123728205) has the molecular formula C11H22FN and a molecular weight of 187.30 g/mol. Its IUPAC name is 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane.

Molecular Properties

Compound Name2-fluoro-1,5-dimethyl-4-propan-2-ylazepane
PubChem CID123728205
Molecular FormulaC11H22FN
Molecular Weight187.30 g/mol
Exact Mass187.17
IUPAC Name2-fluoro-1,5-dimethyl-4-propan-2-ylazepane
SMILESCC(C)C1CC(F)N(C)CCC1C
InChIInChI=1S/C11H22FN/c1-8(2)10-7-11(12)13(4)6-5-9(10)3/h8-11H,5-7H2,1-4H3
InChIKeyATCKHCIJDYNSRO-UHFFFAOYSA-N
XLogP2.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(fluoromethyl)-1-methylazepane
CID 89634388
(4R)-4-(fluoromethyl)-1-methylazepane
CID 89634390
(4R)-4-(difluoromethyl)-1-methylazepane
CID 89634541
(3R)-3-(difluoromethyl)-1-methylazepane
CID 89634550
(3R)-1-methyl-3-(trifluoromethyl)azepane
CID 89634555
(4R)-1-methyl-4-(trifluoromethyl)azepane
CID 89634560
(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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane?
The IUPAC name of 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane (CID 123728205) is 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane.
What is the SMILES notation for 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane?
The canonical SMILES for 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane is CC(C)C1CC(F)N(C)CCC1C.
What is the InChIKey of 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane?
The InChIKey is ATCKHCIJDYNSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FN/c1-8(2)10-7-11(12)13(4)6-5-9(10)3/h8-11H,5-7H2,1-4H3.
What are the key properties of 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane?
2-fluoro-1,5-dimethyl-4-propan-2-ylazepane has a molecular weight of 187.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1,5-dimethyl-4-propan-2-ylazepane is sourced from PubChem (CID 123728205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).