1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene

C13H13F2NO — CID 117346277

IUPAC1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESCC(F)(F)Cc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H13F2NO/c1-12(14,15)8-10-3-2-4-11(7-10)13(5-6-13)16-9-17/h2-4,7H,5-6,8H2,1H3
InChIKeyFMPYYJXNTOKRDK-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.21
Rot. Bonds4

About 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene

1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene (PubChem CID 117346277) has the molecular formula C13H13F2NO and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
PubChem CID117346277
Molecular FormulaC13H13F2NO
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene
SMILESCC(F)(F)Cc1cccc(C2(N=C=O)CC2)c1
InChIInChI=1S/C13H13F2NO/c1-12(14,15)8-10-3-2-4-11(7-10)13(5-6-13)16-9-17/h2-4,7H,5-6,8H2,1H3
InChIKeyFMPYYJXNTOKRDK-UHFFFAOYSA-N
XLogP3.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.21
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

1,3-Bis(1-isocyanato-1-methylethyl)benzene
CID 17719
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
CID 604152
Benzene, 1-(1-isocyanato-1-methylethyl)-4-(1-methylethenyl)-
CID 17911
alpha,alpha,alpha',alpha'-Tetramethylxylylene diisocyanate
CID 17718
3-Methylbenzyl isocyanate
CID 2733387
(2-Isocyanato-2-methylpropyl)benzene
CID 12394723
2-[3-(Trifluoromethyl)phenyl]propan-2-amine
CID 19425273
1-(Isocyanatomethyl)-3-(trifluoromethyl)benzene
CID 21193492
1-(Isocyanatomethyl)-2,3-dimethylbenzene
CID 22602615
1-Ethyl-3-(isocyanatomethyl)benzene
CID 58391646
1-Fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-(Isocyanatomethyl)-3,5-bis(trifluoromethyl)benzene
CID 155971314

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene (CID 117346277) is 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene is CC(F)(F)Cc1cccc(C2(N=C=O)CC2)c1.
What is the InChIKey of 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene?
The InChIKey is FMPYYJXNTOKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO/c1-12(14,15)8-10-3-2-4-11(7-10)13(5-6-13)16-9-17/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene?
1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene has a molecular weight of 237.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropyl)-3-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117346277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).