4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane

C11H21FN2 — CID 115022039

IUPAC4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane
SMILESCC1(F)CCCN(C2CCNC2)CC1
InChIInChI=1S/C11H21FN2/c1-11(12)4-2-7-14(8-5-11)10-3-6-13-9-10/h10,13H,2-9H2,1H3
InChIKeyKEBPGYATICDVMY-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.56
Rot. Bonds1

About 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane

4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane (PubChem CID 115022039) has the molecular formula C11H21FN2 and a molecular weight of 200.30 g/mol. Its IUPAC name is 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane.

Molecular Properties

Compound Name4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane
PubChem CID115022039
Molecular FormulaC11H21FN2
Molecular Weight200.30 g/mol
Exact Mass200.17
IUPAC Name4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane
SMILESCC1(F)CCCN(C2CCNC2)CC1
InChIInChI=1S/C11H21FN2/c1-11(12)4-2-7-14(8-5-11)10-3-6-13-9-10/h10,13H,2-9H2,1H3
InChIKeyKEBPGYATICDVMY-UHFFFAOYSA-N
XLogP1.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-tert-butyl-4-fluoro-2-propan-2-ylpyrrolidin-3-amine
CID 135179026
(3R,4S)-2-tert-butyl-4-fluoro-1-propan-2-ylpyrrolidin-3-amine
CID 135182753
(5S)-5-butan-2-yl-1-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 139299048
(3S)-3-(3-fluoropropyl)-1-methylpyrrolidin-3-amine
CID 143715169
(3R,4S)-4-fluoro-4-methylazepan-3-amine
CID 155145527
4-Fluoro-4-methylazepan-3-amine
CID 155146032
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
CID 167295224
N-[(3-butyl-3-fluoropyrrolidin-2-yl)methyl]-2-fluoroethanamine
CID 168883579
[4-(2-Fluoroethyl)pyrrolidin-2-yl]methyl-trimethylazanium
CID 169860455
2-fluoro-N-methyl-N-[(4-methylpyrrolidin-2-yl)methyl]ethanamine
CID 169860456
(3R,5S)-5-(1-fluoroethyl)-N-methyl-N-propan-2-ylpyrrolidin-3-amine
CID 169930234
1-Fluoro-3-methyl-3,6-diazabicyclo[3.2.1]octane
CID 170102015

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane?
The IUPAC name of 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane (CID 115022039) is 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane.
What is the SMILES notation for 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane?
The canonical SMILES for 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane is CC1(F)CCCN(C2CCNC2)CC1.
What is the InChIKey of 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane?
The InChIKey is KEBPGYATICDVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2/c1-11(12)4-2-7-14(8-5-11)10-3-6-13-9-10/h10,13H,2-9H2,1H3.
What are the key properties of 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane?
4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane has a molecular weight of 200.30 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-methyl-1-pyrrolidin-3-ylazepane is sourced from PubChem (CID 115022039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).