3-bromo-N-dodecyl-4-fluoroaniline

C18H29BrFN — CID 104777613

IUPAC3-bromo-N-dodecyl-4-fluoroaniline
SMILESCCCCCCCCCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C18H29BrFN/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-18(20)17(19)15-16/h12-13,15,21H,2-11,14H2,1H3
InChIKeyZGLTVCOZXAVSTL-UHFFFAOYSA-N
MW358.34 g/mol
LogP6.92
Rot. Bonds12

About 3-bromo-N-dodecyl-4-fluoroaniline

3-bromo-N-dodecyl-4-fluoroaniline (PubChem CID 104777613) has the molecular formula C18H29BrFN and a molecular weight of 358.34 g/mol. Its IUPAC name is 3-bromo-N-dodecyl-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-dodecyl-4-fluoroaniline
PubChem CID104777613
Molecular FormulaC18H29BrFN
Molecular Weight358.34 g/mol
Exact Mass357.15
IUPAC Name3-bromo-N-dodecyl-4-fluoroaniline
SMILESCCCCCCCCCCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C18H29BrFN/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-18(20)17(19)15-16/h12-13,15,21H,2-11,14H2,1H3
InChIKeyZGLTVCOZXAVSTL-UHFFFAOYSA-N
XLogP6.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.34
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-fluoro-N-propylaniline
CID 104776158
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
4-bromo-N-hexyl-3-methylaniline
CID 28877172
3-chloro-N-decyl-4-fluoroaniline
CID 83108687
N-decyl-3-fluoro-4-methylaniline
CID 63488478
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
N-heptyl-3,4-dimethylaniline
CID 43129292
3-bromo-N-octylaniline
CID 43129310
4-fluoro-N-heptylaniline
CID 43129312
N-decyl-3-fluoro-4-methoxyaniline
CID 63489598
2-bromo-1-fluoro-4-methylbenzene;ethane;nonane
CID 143643780
butyl 2-(3-bromo-4-fluoroanilino)acetate
CID 104777302

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-dodecyl-4-fluoroaniline?
The IUPAC name of 3-bromo-N-dodecyl-4-fluoroaniline (CID 104777613) is 3-bromo-N-dodecyl-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-dodecyl-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-dodecyl-4-fluoroaniline is CCCCCCCCCCCCNc1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-dodecyl-4-fluoroaniline?
The InChIKey is ZGLTVCOZXAVSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN/c1-2-3-4-5-6-7-8-9-10-11-14-21-16-12-13-18(20)17(19)15-16/h12-13,15,21H,2-11,14H2,1H3.
What are the key properties of 3-bromo-N-dodecyl-4-fluoroaniline?
3-bromo-N-dodecyl-4-fluoroaniline has a molecular weight of 358.34 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-dodecyl-4-fluoroaniline is sourced from PubChem (CID 104777613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).