5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene

C17H16FNO2 — CID 155313315

IUPAC5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene
SMILESCOc1cccc(-c2cc(F)cc(C(C)C)c2N=C=O)c1
InChIInChI=1S/C17H16FNO2/c1-11(2)15-8-13(18)9-16(17(15)19-10-20)12-5-4-6-14(7-12)21-3/h4-9,11H,1-3H3
InChIKeyGHRJBQZGCZXPFV-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.59
Rot. Bonds4

About 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene

5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene (PubChem CID 155313315) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene
PubChem CID155313315
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene
SMILESCOc1cccc(-c2cc(F)cc(C(C)C)c2N=C=O)c1
InChIInChI=1S/C17H16FNO2/c1-11(2)15-8-13(18)9-16(17(15)19-10-20)12-5-4-6-14(7-12)21-3/h4-9,11H,1-3H3
InChIKeyGHRJBQZGCZXPFV-UHFFFAOYSA-N
XLogP4.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine
CID 175490071
3-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)pyridine;4-fluoro-2-propan-2-yl-6-pyridin-3-ylaniline
CID 161419774
3-isocyanato-4-(3-methoxyphenyl)pyridine
CID 115035468
4-fluoro-1-[4-fluoro-2-(3-methoxyphenyl)phenyl]sulfanyl-2-(3-methoxyphenyl)benzene
CID 141399612
3-isocyanato-5-(3-methoxyphenyl)pyridine
CID 115035465
4-methoxy-2-phenyl-1-propan-2-ylbenzene
CID 118344819
1-methoxy-3-(3-propan-2-ylphenyl)benzene
CID 23110868
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
2-fluoro-6-(3-methoxyphenyl)phenol
CID 171109408
3-fluoro-4-(3-methoxyphenyl)-2-methylaniline
CID 171906263
1-[2-fluoro-6-(3-methoxyphenyl)phenyl]ethanone
CID 175686725

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene?
The IUPAC name of 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene (CID 155313315) is 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene.
What is the SMILES notation for 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene?
The canonical SMILES for 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene is COc1cccc(-c2cc(F)cc(C(C)C)c2N=C=O)c1.
What is the InChIKey of 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene?
The InChIKey is GHRJBQZGCZXPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-11(2)15-8-13(18)9-16(17(15)19-10-20)12-5-4-6-14(7-12)21-3/h4-9,11H,1-3H3.
What are the key properties of 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene?
5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene has a molecular weight of 285.32 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-isocyanato-1-(3-methoxyphenyl)-3-propan-2-ylbenzene is sourced from PubChem (CID 155313315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).