2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene

C30H36F3NO2 — CID 163856487

IUPAC2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F
InChIInChI=1S/C10H10FN.2C10H13FO/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11/h4-7H,1-2H3;2*4-7H,1-3H3
InChIKeyOYTAFLQZNKCGFA-UHFFFAOYSA-N
MW499.62 g/mol
LogP9.42
Rot. Bonds5

About 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene

2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene (PubChem CID 163856487) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene
PubChem CID163856487
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F
InChIInChI=1S/C10H10FN.2C10H13FO/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11/h4-7H,1-2H3;2*4-7H,1-3H3
InChIKeyOYTAFLQZNKCGFA-UHFFFAOYSA-N
XLogP9.42
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene 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-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;2-fluoro-4-methyl-1-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
CID 158675389
1-fluoro-4-methoxy-2-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene
CID 176686118
ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 176686233
(2,6-dimethoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanamine
CID 43561193
1-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
(1S)-1-(2-fluoro-3-methoxyphenyl)pentane-1,5-diamine
CID 171225266
1,2,3-trifluoro-5-(3-methoxy-4-propan-2-ylphenoxy)benzene
CID 177076526
1-chloro-3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 81265241
1,2,3-trifluoro-5-(3-fluoro-4-propan-2-ylphenoxy)benzene
CID 177076510
(4-bromo-2-fluorophenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 114906146
2,3-difluoro-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 61074846

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene?
The IUPAC name of 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene (CID 163856487) is 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene.
What is the SMILES notation for 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene?
The canonical SMILES for 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene is COc1ccc(C(C)C)c(F)c1.COc1cccc(C(C)C)c1F.[C-]#[N+]c1cccc(C(C)C)c1F.
What is the InChIKey of 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene?
The InChIKey is OYTAFLQZNKCGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN.2C10H13FO/c1-7(2)8-5-4-6-9(12-3)10(8)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)8-5-4-6-9(12-3)10(8)11/h4-7H,1-2H3;2*4-7H,1-3H3.
What are the key properties of 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene?
2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene has a molecular weight of 499.62 g/mol, XLogP of 9.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isocyano-3-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene is sourced from PubChem (CID 163856487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).