[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene

C11H10F3NO2 — CID 175188997

IUPAC[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene
SMILESC[C@H](N=C=O)C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-8(15-7-16)10(11(12,13)14)17-9-5-3-2-4-6-9/h2-6,8,10H,1H3/t8-,10?/m0/s1
InChIKeyMOVKOKFUKUWWGC-PEHGTWAWSA-N
MW245.20 g/mol
LogP2.72
Rot. Bonds4

About [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene

[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene (PubChem CID 175188997) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene.

Molecular Properties

Compound Name[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene
PubChem CID175188997
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene
SMILESC[C@H](N=C=O)C(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-8(15-7-16)10(11(12,13)14)17-9-5-3-2-4-6-9/h2-6,8,10H,1H3/t8-,10?/m0/s1
InChIKeyMOVKOKFUKUWWGC-PEHGTWAWSA-N
XLogP2.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene?
The IUPAC name of [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene (CID 175188997) is [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene.
What is the SMILES notation for [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene?
The canonical SMILES for [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene is C[C@H](N=C=O)C(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene?
The InChIKey is MOVKOKFUKUWWGC-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-8(15-7-16)10(11(12,13)14)17-9-5-3-2-4-6-9/h2-6,8,10H,1H3/t8-,10?/m0/s1.
What are the key properties of [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene?
[(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene has a molecular weight of 245.20 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1,1-trifluoro-3-isocyanatobutan-2-yl]oxybenzene is sourced from PubChem (CID 175188997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).