4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane

C12H23FN2 — CID 115028855

IUPAC4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane
SMILESCC1(F)CCCN(CC2CCCN2)CC1
InChIInChI=1S/C12H23FN2/c1-12(13)5-3-8-15(9-6-12)10-11-4-2-7-14-11/h11,14H,2-10H2,1H3
InChIKeyLOOVCRQGXHJLJZ-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.95
Rot. Bonds2

About 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane

4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane (PubChem CID 115028855) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane
PubChem CID115028855
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane
SMILESCC1(F)CCCN(CC2CCCN2)CC1
InChIInChI=1S/C12H23FN2/c1-12(13)5-3-8-15(9-6-12)10-11-4-2-7-14-11/h11,14H,2-10H2,1H3
InChIKeyLOOVCRQGXHJLJZ-UHFFFAOYSA-N
XLogP1.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Azepine, hexahydro-1-[(2S)-2-pyrrolidinylmethyl]-
CID 7141618
1-{[(2S)-4,4-difluorotetrahydro-1H-pyrrol-2-yl]methyl}azepane
CID 124052745
2-fluoro-N-[(3-methylpyrrolidin-2-yl)methyl]ethanamine
CID 130504613
(3R,4S)-4-fluoro-4-methylazepan-3-amine
CID 155145527
4-Fluoro-4-methylazepan-3-amine
CID 155146032
(3S)-6-fluoro-N,1-dimethylazepan-3-amine
CID 155190212
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
CID 167295224
N-[(3-butyl-3-fluoropyrrolidin-2-yl)methyl]-2-fluoroethanamine
CID 168883579
2-fluoro-N-[[(4S)-4-methylpyrrolidin-2-yl]methyl]ethanamine
CID 169835945
[4-(2-Fluoroethyl)pyrrolidin-2-yl]methyl-trimethylazanium
CID 169860455
2-fluoro-N-methyl-N-[(4-methylpyrrolidin-2-yl)methyl]ethanamine
CID 169860456
(1R,5R,6S)-6-fluoro-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 171748228

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane?
The IUPAC name of 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane (CID 115028855) is 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane.
What is the SMILES notation for 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane?
The canonical SMILES for 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane is CC1(F)CCCN(CC2CCCN2)CC1.
What is the InChIKey of 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane?
The InChIKey is LOOVCRQGXHJLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-12(13)5-3-8-15(9-6-12)10-11-4-2-7-14-11/h11,14H,2-10H2,1H3.
What are the key properties of 4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane?
4-fluoro-4-methyl-1-(pyrrolidin-2-ylmethyl)azepane has a molecular weight of 214.33 g/mol, XLogP of 1.95, 2 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-2-ylmethyl)azepane is sourced from PubChem (CID 115028855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).