5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline

C13H16BrF2NO — CID 114223784

IUPAC5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H16BrF2NO/c1-18-12-3-2-10(14)6-11(12)17-8-9-4-5-13(15,16)7-9/h2-3,6,9,17H,4-5,7-8H2,1H3
InChIKeyWBXHJONUGLVDOB-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.30
Rot. Bonds4

About 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline

5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline (PubChem CID 114223784) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline
PubChem CID114223784
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline
SMILESCOc1ccc(Br)cc1NCC1CCC(F)(F)C1
InChIInChI=1S/C13H16BrF2NO/c1-18-12-3-2-10(14)6-11(12)17-8-9-4-5-13(15,16)7-9/h2-3,6,9,17H,4-5,7-8H2,1H3
InChIKeyWBXHJONUGLVDOB-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
CID 114223728
N'-(5-bromo-2-methoxyphenyl)-N-methylmethanediamine
CID 115226503
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-5-fluoro-2-methylaniline
CID 114223927
N-[(3,3-difluorocyclopentyl)methyl]-4-fluoro-2-methylaniline
CID 114223721
5-bromo-N-(2,2-dimethoxyethyl)-2-methoxyaniline
CID 63697779
N-(cyclopentylmethyl)-2-methoxy-5-methylaniline
CID 61344463
5-bromo-2-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)aniline
CID 63771421
5-bromo-2-methoxy-N-[[1-(methylaminomethyl)cyclobutyl]methyl]aniline
CID 115246032
5-bromo-2-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554999
4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline
CID 114223611
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
5-bromo-2-methoxy-N-(4-propylcyclohexyl)aniline
CID 63455703

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline?
The IUPAC name of 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline (CID 114223784) is 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline?
The canonical SMILES for 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline is COc1ccc(Br)cc1NCC1CCC(F)(F)C1.
What is the InChIKey of 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline?
The InChIKey is WBXHJONUGLVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-18-12-3-2-10(14)6-11(12)17-8-9-4-5-13(15,16)7-9/h2-3,6,9,17H,4-5,7-8H2,1H3.
What are the key properties of 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline?
5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline has a molecular weight of 320.18 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 114223784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).