[(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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Related Compounds

(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
1-(1,1,1,3,3-pentafluoropropan-2-yloxy)-4-phenylbenzene
CID 150268284
[(1R)-1-fluoroethoxy]benzene
CID 175733278
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
1-phenoxyethanesulfonyl chloride
CID 18351740
N-methyl-2-phenoxy-N-(2,2,2-trifluoroethyl)propanamide
CID 78864188
1-methoxyethoxybenzene
CID 18188895
1-phenoxyethanol
CID 66611531
1-(1-phenoxyethylperoxy)ethoxybenzene
CID 175523991
difluoromethoxybenzene;ethane
CID 142246454
1,1'-biphenyl;chloro(diisocyanato)methane
CID 174916077

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).