1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene

C18H16F3NO2 — CID 86709391

IUPAC1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCC(C)(N=C=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2/c1-17(2,22-12-23)14-7-9-16(10-8-14)24-11-13-3-5-15(6-4-13)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyVKKRWMARRQDIPG-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.86
Rot. Bonds5

About 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene

1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene (PubChem CID 86709391) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
PubChem CID86709391
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
SMILESCC(C)(N=C=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H16F3NO2/c1-17(2,22-12-23)14-7-9-16(10-8-14)24-11-13-3-5-15(6-4-13)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyVKKRWMARRQDIPG-UHFFFAOYSA-N
XLogP4.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.86
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-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
1-ethenyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 163602291
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
2-[(2-methylpropan-2-yl)oxy]-5-[[4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 122631160
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
CID 146593714
1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 22991560

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene (CID 86709391) is 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene is CC(C)(N=C=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
The InChIKey is VKKRWMARRQDIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-17(2,22-12-23)14-7-9-16(10-8-14)24-11-13-3-5-15(6-4-13)18(19,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene?
1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene has a molecular weight of 335.33 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene is sourced from PubChem (CID 86709391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).