2-fluoro-4-isocyanato-N-methylaniline

C8H7FN2O — CID 83383237

IUPAC2-fluoro-4-isocyanato-N-methylaniline
SMILESCNc1ccc(N=C=O)cc1F
InChIInChI=1S/C8H7FN2O/c1-10-8-3-2-6(11-5-12)4-7(8)9/h2-4,10H,1H3
InChIKeyAJRCRLCHHMRDOP-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.83
Rot. Bonds2

About 2-fluoro-4-isocyanato-N-methylaniline

2-fluoro-4-isocyanato-N-methylaniline (PubChem CID 83383237) has the molecular formula C8H7FN2O and a molecular weight of 166.15 g/mol. Its IUPAC name is 2-fluoro-4-isocyanato-N-methylaniline.

Molecular Properties

Compound Name2-fluoro-4-isocyanato-N-methylaniline
PubChem CID83383237
Molecular FormulaC8H7FN2O
Molecular Weight166.15 g/mol
Exact Mass166.05
IUPAC Name2-fluoro-4-isocyanato-N-methylaniline
SMILESCNc1ccc(N=C=O)cc1F
InChIInChI=1S/C8H7FN2O/c1-10-8-3-2-6(11-5-12)4-7(8)9/h2-4,10H,1H3
InChIKeyAJRCRLCHHMRDOP-UHFFFAOYSA-N
XLogP1.83
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.83
H-Bond Donors ≤ 51
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

2-fluoro-4-isocyanatobenzoic acid
CID 169352074
1,2-dichloro-4-isocyanatobenzene;N-methylmethanamine
CID 88839912
2,4-difluoro-N-methylaniline;methane
CID 157160236
1,2-difluoro-4-isocyanatobenzene;1,2,3-trifluoro-4-isocyanatobenzene
CID 87989114
CID 21341950
CID 21341950
5-chloro-2-isocyanato-N-methylaniline
CID 169354877
1-chloro-2,3-difluoro-5-isocyanatobenzene
CID 19612345
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-ethynyl-2-fluoro-N-methylaniline
CID 55300171
(E)-but-2-enal;2,4-difluoro-N-methylaniline
CID 143382915
2,6-difluoro-4-isocyanatobenzonitrile
CID 169352771
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isocyanato-N-methylaniline?
The IUPAC name of 2-fluoro-4-isocyanato-N-methylaniline (CID 83383237) is 2-fluoro-4-isocyanato-N-methylaniline.
What is the SMILES notation for 2-fluoro-4-isocyanato-N-methylaniline?
The canonical SMILES for 2-fluoro-4-isocyanato-N-methylaniline is CNc1ccc(N=C=O)cc1F.
What is the InChIKey of 2-fluoro-4-isocyanato-N-methylaniline?
The InChIKey is AJRCRLCHHMRDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O/c1-10-8-3-2-6(11-5-12)4-7(8)9/h2-4,10H,1H3.
What are the key properties of 2-fluoro-4-isocyanato-N-methylaniline?
2-fluoro-4-isocyanato-N-methylaniline has a molecular weight of 166.15 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isocyanato-N-methylaniline is sourced from PubChem (CID 83383237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).