3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine

C15H16BrFN2O — CID 107596767

IUPAC3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-6-20-12-8-10(18)7-11(9-12)19-15-13(16)4-3-5-14(15)17/h3-5,7-9,19H,2,6,18H2,1H3
InChIKeyUOVKFTVCBPVRBP-UHFFFAOYSA-N
MW339.21 g/mol
LogP4.70
Rot. Bonds5

About 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine

3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine (PubChem CID 107596767) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
PubChem CID107596767
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(Nc2c(F)cccc2Br)c1
InChIInChI=1S/C15H16BrFN2O/c1-2-6-20-12-8-10(18)7-11(9-12)19-15-13(16)4-3-5-14(15)17/h3-5,7-9,19H,2,6,18H2,1H3
InChIKeyUOVKFTVCBPVRBP-UHFFFAOYSA-N
XLogP4.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-bromophenyl)-5-propoxybenzene-1,3-diamine
CID 80723449
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
4-N-(2-bromo-6-fluorophenyl)-2-propoxybenzene-1,4-diamine
CID 107596748
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
1-N-(2-bromo-6-fluorophenyl)-3-propoxybenzene-1,2-diamine
CID 107596697
3-N-(3,5-dichloro-4-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 107571590
3-N-(5-chloro-2-fluorophenyl)-5-propoxybenzene-1,3-diamine
CID 80721719
3-N-(2-fluoro-5-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80742705
3-amino-5-(2-bromo-6-fluoroanilino)benzenesulfonamide
CID 107596684
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
5-ethoxy-3-N-(4-fluorophenyl)benzene-1,3-diamine
CID 80723582
3-N-(2-bromo-5-fluorophenyl)-5-ethoxybenzene-1,3-diamine
CID 107634380

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine (CID 107596767) is 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(Nc2c(F)cccc2Br)c1.
What is the InChIKey of 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine?
The InChIKey is UOVKFTVCBPVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-2-6-20-12-8-10(18)7-11(9-12)19-15-13(16)4-3-5-14(15)17/h3-5,7-9,19H,2,6,18H2,1H3.
What are the key properties of 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine?
3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine has a molecular weight of 339.21 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-6-fluorophenyl)-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 107596767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).