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

C10H8F3NO — CID 154659580

IUPAC1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
SMILESC[C@H](N=C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO/c1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-5,7H,1H3/t7-/m0/s1
InChIKeyVTTLXPPZKMEGFM-ZETCQYMHSA-N
MW215.17 g/mol
LogP3.10
Rot. Bonds2

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

1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene (PubChem CID 154659580) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
PubChem CID154659580
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
SMILESC[C@H](N=C=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO/c1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-5,7H,1H3/t7-/m0/s1
InChIKeyVTTLXPPZKMEGFM-ZETCQYMHSA-N
XLogP3.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 53.10
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-tert-butyl-4-(1-isocyanatoethyl)benzene
CID 83532175
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564
1-bromo-4-(1-isocyanatoethyl)benzene
CID 610983
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 154659547
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
CID 174969659
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
1-(3-aminoisoquinolin-5-yl)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea;1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 159770555
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene;propan-2-yl 3-pyrimidin-2-yl-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyloxy]propanoate;(1S)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 165031141
S-methyl (2S,3S)-3-hydroxy-2-methyl-3-[4-(trifluoromethyl)phenyl]propanethioate
CID 10265545
1-[(2S)-3,3-dimethylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 134170918

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene (CID 154659580) is 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene is C[C@H](N=C=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene?
The InChIKey is VTTLXPPZKMEGFM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-7(14-6-15)8-2-4-9(5-3-8)10(11,12)13/h2-5,7H,1H3/t7-/m0/s1.
What are the key properties of 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene?
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene has a molecular weight of 215.17 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 154659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).