3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine

C21H27BClF7N2O — CID 153173391

IUPAC3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine
SMILESCB(OC(C)(C)C(C)(C)C)C(=CN)/C=N/c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H27BClF7N2O/c1-12-8-13(19(24,20(25,26)27)21(28,29)30)9-15(23)16(12)32-11-14(10-31)22(7)33-18(5,6)17(2,3)4/h8-11H,31H2,1-7H3/b14-10?,32-11+
InChIKeySIIIEWVFOKLMNL-JXBUTGCKSA-N
MW502.71 g/mol
LogP7.48
Rot. Bonds6

About 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine

3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine (PubChem CID 153173391) has the molecular formula C21H27BClF7N2O and a molecular weight of 502.71 g/mol. Its IUPAC name is 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine.

Molecular Properties

Compound Name3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine
PubChem CID153173391
Molecular FormulaC21H27BClF7N2O
Molecular Weight502.71 g/mol
Exact Mass502.18
IUPAC Name3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine
SMILESCB(OC(C)(C)C(C)(C)C)C(=CN)/C=N/c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C21H27BClF7N2O/c1-12-8-13(19(24,20(25,26)27)21(28,29)30)9-15(23)16(12)32-11-14(10-31)22(7)33-18(5,6)17(2,3)4/h8-11H,31H2,1-7H3/b14-10?,32-11+
InChIKeySIIIEWVFOKLMNL-JXBUTGCKSA-N
XLogP7.48
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine?
The IUPAC name of 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine (CID 153173391) is 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine.
What is the SMILES notation for 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine?
The canonical SMILES for 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine is CB(OC(C)(C)C(C)(C)C)C(=CN)/C=N/c1c(C)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine?
The InChIKey is SIIIEWVFOKLMNL-JXBUTGCKSA-N. The full InChI is InChI=1S/C21H27BClF7N2O/c1-12-8-13(19(24,20(25,26)27)21(28,29)30)9-15(23)16(12)32-11-14(10-31)22(7)33-18(5,6)17(2,3)4/h8-11H,31H2,1-7H3/b14-10?,32-11+.
What are the key properties of 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine?
3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine has a molecular weight of 502.71 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]imino-2-[methyl(2,3,3-trimethylbutan-2-yloxy)boranyl]prop-1-en-1-amine is sourced from PubChem (CID 153173391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).