4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol

C17H13BrF2N2O2 — CID 160639199

IUPAC4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol
SMILES[C-]#[N+]c1ccc(O)cc1F.[C-]#[N+]c1ccc(OCCCBr)cc1F
InChIInChI=1S/C10H9BrFNO.C7H4FNO/c1-13-10-4-3-8(7-9(10)12)14-6-2-5-11;1-9-7-3-2-5(10)4-6(7)8/h3-4,7H,2,5-6H2;2-4,10H
InChIKeyRIYFXMLYOKRYJS-UHFFFAOYSA-N
MW395.20 g/mol
LogP5.62
Rot. Bonds4

About 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol

4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol (PubChem CID 160639199) has the molecular formula C17H13BrF2N2O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol.

Molecular Properties

Compound Name4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol
PubChem CID160639199
Molecular FormulaC17H13BrF2N2O2
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Name4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol
SMILES[C-]#[N+]c1ccc(O)cc1F.[C-]#[N+]c1ccc(OCCCBr)cc1F
InChIInChI=1S/C10H9BrFNO.C7H4FNO/c1-13-10-4-3-8(7-9(10)12)14-6-2-5-11;1-9-7-3-2-5(10)4-6(7)8/h3-4,7H,2,5-6H2;2-4,10H
InChIKeyRIYFXMLYOKRYJS-UHFFFAOYSA-N
XLogP5.62
TPSA38.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.20
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[3-[4-[3-(3-fluoro-4-isocyanophenoxy)propyl]piperazin-1-yl]propoxy]benzonitrile
CID 58996515
[4-(3-bromopropoxy)phenyl]-(4-hydroxyphenyl)methanone
CID 86044790
3-fluoro-4-(4-propoxyphenyl)phenol
CID 83130933
[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
CID 167328206
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747039
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943
1-(3-bromopropoxy)-2-fluoro-4-phenoxybenzene
CID 11438746
3-(3-fluoro-4-methylphenoxy)propan-1-ol
CID 107170036
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
CID 164962485
2-butoxy-4-fluoro-1-isocyanobenzene
CID 167417934
4-(4-bromobutoxy)benzaldehyde;4-hydroxybenzaldehyde
CID 162220767

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol?
The IUPAC name of 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol (CID 160639199) is 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol.
What is the SMILES notation for 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol?
The canonical SMILES for 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol is [C-]#[N+]c1ccc(O)cc1F.[C-]#[N+]c1ccc(OCCCBr)cc1F.
What is the InChIKey of 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol?
The InChIKey is RIYFXMLYOKRYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO.C7H4FNO/c1-13-10-4-3-8(7-9(10)12)14-6-2-5-11;1-9-7-3-2-5(10)4-6(7)8/h3-4,7H,2,5-6H2;2-4,10H.
What are the key properties of 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol?
4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol has a molecular weight of 395.20 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropoxy)-2-fluoro-1-isocyanobenzene;3-fluoro-4-isocyanophenol is sourced from PubChem (CID 160639199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).