4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane

C14H19BrFNO — CID 103983926

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
SMILESCOc1ccc(CC2(F)CCCNCC2)cc1Br
InChIInChI=1S/C14H19BrFNO/c1-18-13-4-3-11(9-12(13)15)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyDIFFELCLDAOWJU-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.48
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane

4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane (PubChem CID 103983926) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
PubChem CID103983926
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane
SMILESCOc1ccc(CC2(F)CCCNCC2)cc1Br
InChIInChI=1S/C14H19BrFNO/c1-18-13-4-3-11(9-12(13)15)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyDIFFELCLDAOWJU-UHFFFAOYSA-N
XLogP3.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-4-[(3-methoxyphenyl)methyl]piperidine
CID 83823063
3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
CID 112571335
3-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoropyrrolidine
CID 112564422
(3S)-3-[(3-bromo-4-methoxyphenyl)methoxy]piperidine
CID 66245010
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
4-benzyl-4-fluoropiperidine;ethane
CID 154662481
1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
CID 116564329
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
4-[(3-bromo-4-methoxyphenyl)methyl]-1-methylazepan-4-ol
CID 65074970
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
4-fluoro-4-[(4-iodophenyl)methyl]piperidine
CID 112563230

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane (CID 103983926) is 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane is COc1ccc(CC2(F)CCCNCC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane?
The InChIKey is DIFFELCLDAOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-18-13-4-3-11(9-12(13)15)10-14(16)5-2-7-17-8-6-14/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane?
4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane has a molecular weight of 316.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103983926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).