3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline

C13H19BrFNO — CID 114200008

IUPAC3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline
SMILESCC(C)CC(C)COc1c(N)cc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-8(2)4-9(3)7-17-13-11(14)5-10(15)6-12(13)16/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyIZNFUPUYULUTCG-UHFFFAOYSA-N
MW304.20 g/mol
LogP4.23
Rot. Bonds5

About 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline

3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline (PubChem CID 114200008) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline.

Molecular Properties

Compound Name3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline
PubChem CID114200008
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline
SMILESCC(C)CC(C)COc1c(N)cc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-8(2)4-9(3)7-17-13-11(14)5-10(15)6-12(13)16/h5-6,8-9H,4,7,16H2,1-3H3
InChIKeyIZNFUPUYULUTCG-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 54.23
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

3-bromo-5-fluoro-2-(2-fluoroethoxy)aniline
CID 80698590
3-bromo-2-[(E)-but-2-enoxy]-5-fluoroaniline
CID 107898603
3-bromo-5-fluoro-2-(2-propoxyethoxy)aniline
CID 106449299
3-(2-amino-6-bromo-4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 62622876
3-bromo-5-fluoro-2-(2-propylsulfonylethoxy)aniline
CID 106721656
3-bromo-5-fluoro-2-[(4-methylphenyl)methoxy]aniline
CID 43379387
3-bromo-5-fluoro-2-(4,4,4-trifluorobutoxy)aniline
CID 113326202
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
3-bromo-5-fluoro-2-[(2-methyltetrazol-5-yl)methoxy]aniline
CID 107040854
3-bromo-5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 43379351
3-bromo-2-[(2-bromophenyl)methoxy]-5-fluoroaniline
CID 43379358
2-(2-amino-6-bromo-4-fluorophenoxy)-N,N-diethylacetamide
CID 43379393

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline?
The IUPAC name of 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline (CID 114200008) is 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline.
What is the SMILES notation for 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline?
The canonical SMILES for 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline is CC(C)CC(C)COc1c(N)cc(F)cc1Br.
What is the InChIKey of 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline?
The InChIKey is IZNFUPUYULUTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-8(2)4-9(3)7-17-13-11(14)5-10(15)6-12(13)16/h5-6,8-9H,4,7,16H2,1-3H3.
What are the key properties of 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline?
3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline has a molecular weight of 304.20 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,4-dimethylpentoxy)-5-fluoroaniline is sourced from PubChem (CID 114200008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).