4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine

C13H14BrFN2O — CID 116735654

IUPAC4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
SMILESCC(Cc1ccco1)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H14BrFN2O/c1-8(5-9-3-2-4-18-9)17-13-6-10(14)11(15)7-12(13)16/h2-4,6-8,17H,5,16H2,1H3
InChIKeyDOIQMCGZSLMVAI-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.81
Rot. Bonds4

About 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine

4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine (PubChem CID 116735654) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
PubChem CID116735654
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
SMILESCC(Cc1ccco1)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C13H14BrFN2O/c1-8(5-9-3-2-4-18-9)17-13-6-10(14)11(15)7-12(13)16/h2-4,6-8,17H,5,16H2,1H3
InChIKeyDOIQMCGZSLMVAI-UHFFFAOYSA-N
XLogP3.81
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.81
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

4-bromo-5-fluoro-2-N-(furan-2-ylmethyl)benzene-1,2-diamine
CID 116735323
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
2,3-difluoro-N-[1-(furan-2-yl)propan-2-yl]aniline
CID 63085318
4-amino-3-[1-(furan-2-yl)propan-2-ylamino]benzenesulfonamide
CID 82907696
6-bromo-N-[1-(furan-2-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63085271
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
3-bromo-4-[1-(furan-2-yl)propan-2-ylamino]benzenesulfonamide
CID 63085665
5-fluoro-N-[1-(furan-2-yl)propan-2-yl]-2-methylaniline
CID 63099917
4-fluoro-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63083935
4-N-[1-(furan-2-yl)propan-2-yl]-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747446
4-amino-3-[1-(furan-2-yl)propan-2-ylamino]benzamide
CID 63356356
3-amino-4-[1-(furan-2-yl)propan-2-ylamino]benzoic acid
CID 61471368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine (CID 116735654) is 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine is CC(Cc1ccco1)Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine?
The InChIKey is DOIQMCGZSLMVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-8(5-9-3-2-4-18-9)17-13-6-10(14)11(15)7-12(13)16/h2-4,6-8,17H,5,16H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine?
4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine has a molecular weight of 313.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine is sourced from PubChem (CID 116735654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).