2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene

C10H7F4NO — CID 154659564

IUPAC2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
SMILESC[C@H](N=C=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H7F4NO/c1-6(15-5-16)7-2-3-8(9(11)4-7)10(12,13)14/h2-4,6H,1H3/t6-/m0/s1
InChIKeyNCOGGTSHRMJBGL-LURJTMIESA-N
MW233.16 g/mol
LogP3.24
Rot. Bonds2

About 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene (PubChem CID 154659564) has the molecular formula C10H7F4NO and a molecular weight of 233.16 g/mol. Its IUPAC name is 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
PubChem CID154659564
Molecular FormulaC10H7F4NO
Molecular Weight233.16 g/mol
Exact Mass233.05
IUPAC Name2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
SMILESC[C@H](N=C=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C10H7F4NO/c1-6(15-5-16)7-2-3-8(9(11)4-7)10(12,13)14/h2-4,6H,1H3/t6-/m0/s1
InChIKeyNCOGGTSHRMJBGL-LURJTMIESA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 53.24
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-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
4-[chloro(nitroso)methyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 91569146
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-phenylpropan-1-ol
CID 107287362
1-tert-butyl-4-(1-isocyanatoethyl)benzene
CID 83532175
[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxy-3-methylbutyl]hydrazine
CID 107292433
4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
CID 107290340
1-[3-fluoro-4-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818370
(3-fluoro-4-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 107287290
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene (CID 154659564) is 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene is C[C@H](N=C=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene?
The InChIKey is NCOGGTSHRMJBGL-LURJTMIESA-N. The full InChI is InChI=1S/C10H7F4NO/c1-6(15-5-16)7-2-3-8(9(11)4-7)10(12,13)14/h2-4,6H,1H3/t6-/m0/s1.
What are the key properties of 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene has a molecular weight of 233.16 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 154659564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).