2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline

C10H11FN2O2 — CID 169354140

IUPAC2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline
SMILESCOCCNc1c(F)cccc1N=C=O
InChIInChI=1S/C10H11FN2O2/c1-15-6-5-12-10-8(11)3-2-4-9(10)13-7-14/h2-4,12H,5-6H2,1H3
InChIKeyNHZYHPVVBYOQLA-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.85
Rot. Bonds5

About 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline

2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline (PubChem CID 169354140) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline
PubChem CID169354140
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline
SMILESCOCCNc1c(F)cccc1N=C=O
InChIInChI=1S/C10H11FN2O2/c1-15-6-5-12-10-8(11)3-2-4-9(10)13-7-14/h2-4,12H,5-6H2,1H3
InChIKeyNHZYHPVVBYOQLA-UHFFFAOYSA-N
XLogP1.85
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255758
2,6-difluoro-N-(3-methoxypropyl)aniline
CID 60926433
3-fluoro-1-N-(2-methoxyethyl)benzene-1,2-diamine
CID 53255756
1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
CID 169354358
methyl 3-(2,6-difluoroanilino)propanoate
CID 43365450
2,6-diethyl-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104562158
3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943475
2,6-difluoro-N-propylaniline
CID 21161523
dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
CID 168568910
2,5-difluoro-N-(2-methoxyethyl)aniline
CID 28574542
N-[2-(2,6-difluorophenoxy)ethyl]-2-methoxyethanamine
CID 81269641
2,6-difluoro-N-(3-methoxy-3-methylbutyl)aniline
CID 102975625

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline?
The IUPAC name of 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline (CID 169354140) is 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline?
The canonical SMILES for 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline is COCCNc1c(F)cccc1N=C=O.
What is the InChIKey of 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline?
The InChIKey is NHZYHPVVBYOQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-15-6-5-12-10-8(11)3-2-4-9(10)13-7-14/h2-4,12H,5-6H2,1H3.
What are the key properties of 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline?
2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline has a molecular weight of 210.21 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 169354140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).