4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene

C11H10FNO — CID 83829688

IUPAC4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCC1CCc2c(F)cccc21
InChIInChI=1S/C11H10FNO/c12-11-3-1-2-9-8(6-13-7-14)4-5-10(9)11/h1-3,8H,4-6H2
InChIKeyYEBUKDYEXFVUII-UHFFFAOYSA-N
MW191.21 g/mol
LogP2.19
Rot. Bonds2

About 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene

4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene (PubChem CID 83829688) has the molecular formula C11H10FNO and a molecular weight of 191.21 g/mol. Its IUPAC name is 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene
PubChem CID83829688
Molecular FormulaC11H10FNO
Molecular Weight191.21 g/mol
Exact Mass191.07
IUPAC Name4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene
SMILESO=C=NCC1CCc2c(F)cccc21
InChIInChI=1S/C11H10FNO/c12-11-3-1-2-9-8(6-13-7-14)4-5-10(9)11/h1-3,8H,4-6H2
InChIKeyYEBUKDYEXFVUII-UHFFFAOYSA-N
XLogP2.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 112709876
4-fluoro-2,3-dihydro-1H-inden-1-amine;methanamine
CID 175262813
2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetaldehyde
CID 112546957
4-fluoro-2,3-dihydro-1H-indene-1-thiol
CID 83070034
1-ethylsulfanyl-4-fluoro-2,3-dihydro-1H-indene
CID 130671865
7,12-difluoro-2-propyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 20642739
2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-N-methylethanamine
CID 84620948
1-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpropan-2-amine
CID 83910622
N-[(2R)-4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 95771818
2-(4-fluoro-2,3-dihydro-1H-inden-1-yl)propan-1-amine
CID 83907555
1-(1-bromopropyl)-4-fluoro-2,3-dihydro-1H-indene
CID 83069594
4-fluoro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383392

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The IUPAC name of 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene (CID 83829688) is 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The canonical SMILES for 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene is O=C=NCC1CCc2c(F)cccc21.
What is the InChIKey of 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene?
The InChIKey is YEBUKDYEXFVUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO/c12-11-3-1-2-9-8(6-13-7-14)4-5-10(9)11/h1-3,8H,4-6H2.
What are the key properties of 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene?
4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene has a molecular weight of 191.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene is sourced from PubChem (CID 83829688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).