3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline

C12H13FN2O — CID 117314059

IUPAC3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(F)c1C1(N=C=O)CC1
InChIInChI=1S/C12H13FN2O/c1-15(2)10-5-3-4-9(13)11(10)12(6-7-12)14-8-16/h3-5H,6-7H2,1-2H3
InChIKeyQZXNUEHZJGOTTI-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.22
Rot. Bonds3

About 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline

3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline (PubChem CID 117314059) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline
PubChem CID117314059
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline
SMILESCN(C)c1cccc(F)c1C1(N=C=O)CC1
InChIInChI=1S/C12H13FN2O/c1-15(2)10-5-3-4-9(13)11(10)12(6-7-12)14-8-16/h3-5H,6-7H2,1-2H3
InChIKeyQZXNUEHZJGOTTI-UHFFFAOYSA-N
XLogP2.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
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

1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
2,4-difluoro-3-(1-isocyanatocyclopropyl)-1,5-dimethylbenzene
CID 84788887
2-(1-isocyanatocyclopropyl)-1,3-dimethoxybenzene
CID 117312016
5-fluoro-4-(1-isocyanatocyclopentyl)-1,3-benzodioxole
CID 117375386
6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
CID 117308906
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117350102
5-(1-isocyanatocyclopropyl)-N,N,2,3-tetramethylaniline
CID 117112559
1,3-difluoro-2-(1-isocyanatocyclopentyl)-4-methylsulfonylbenzene
CID 117485456
1,3-difluoro-2-(1-isocyanatocyclobutyl)-4-methylsulfonylbenzene
CID 117463412
3-fluoro-2-(1-isocyanatocyclopropyl)-1-methoxy-4-methylbenzene
CID 84787808

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline?
The IUPAC name of 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline (CID 117314059) is 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline.
What is the SMILES notation for 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline?
The canonical SMILES for 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline is CN(C)c1cccc(F)c1C1(N=C=O)CC1.
What is the InChIKey of 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline?
The InChIKey is QZXNUEHZJGOTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-15(2)10-5-3-4-9(13)11(10)12(6-7-12)14-8-16/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline?
3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline has a molecular weight of 220.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1-isocyanatocyclopropyl)-N,N-dimethylaniline is sourced from PubChem (CID 117314059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).