4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline

C15H23FN2 — CID 113441589

IUPAC4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
SMILESCCC1CCCCCN1Cc1ccc(N)c(F)c1
InChIInChI=1S/C15H23FN2/c1-2-13-6-4-3-5-9-18(13)11-12-7-8-15(17)14(16)10-12/h7-8,10,13H,2-6,9,11,17H2,1H3
InChIKeyIQOJQXGPQNEMAK-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.56
Rot. Bonds3

About 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline

4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline (PubChem CID 113441589) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
PubChem CID113441589
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline
SMILESCCC1CCCCCN1Cc1ccc(N)c(F)c1
InChIInChI=1S/C15H23FN2/c1-2-13-6-4-3-5-9-18(13)11-12-7-8-15(17)14(16)10-12/h7-8,10,13H,2-6,9,11,17H2,1H3
InChIKeyIQOJQXGPQNEMAK-UHFFFAOYSA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethylpiperidin-1-yl)methyl]-2-fluoroaniline
CID 63188722
2-chloro-5-[(2-ethylpiperidin-1-yl)methyl]aniline
CID 43266179
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
4-[(2-ethylpiperidin-1-yl)methyl]-3-fluoroaniline
CID 64767866
4-[(2-ethylpyrrolidin-1-yl)methyl]aniline
CID 59299936
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-2-fluoroaniline
CID 82747102
[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]methanol
CID 83794056
(2S)-1-[(4-bromophenyl)methyl]-2-ethylpiperidine
CID 95356235
(2R)-1-[(2,6-difluorophenyl)methyl]-2-ethylpiperidine
CID 870763
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
[2-[(2-ethylazepan-1-yl)methyl]-5-fluorophenyl]methanamine
CID 104689110

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline (CID 113441589) is 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline is CCC1CCCCCN1Cc1ccc(N)c(F)c1.
What is the InChIKey of 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline?
The InChIKey is IQOJQXGPQNEMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-2-13-6-4-3-5-9-18(13)11-12-7-8-15(17)14(16)10-12/h7-8,10,13H,2-6,9,11,17H2,1H3.
What are the key properties of 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline?
4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline has a molecular weight of 250.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylazepan-1-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 113441589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).