(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile

C32H14F10N2O — CID 158136085

IUPAC(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(C)c(-c3cc(C)c(F)c(F)c3)cc2-c2cc(-c3cc(F)c(F)c(C(F)(F)F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C32H14F10N2O/c1-13-5-21-19(9-17(13)15-4-14(2)29(35)24(33)7-15)20-10-18(16-6-23(31(37,38)39)30(36)25(34)8-16)27(45-32(40,41)42)11-22(20)28(21)26(12-43)44-3/h4-11H,1-2H3/b28-26+
InChIKeyHKRDJSPZLSMMQS-BYCLXTJYSA-N
MW632.46 g/mol
LogP10.29
Rot. Bonds3

About (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile

(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile (PubChem CID 158136085) has the molecular formula C32H14F10N2O and a molecular weight of 632.46 g/mol. Its IUPAC name is (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile
PubChem CID158136085
Molecular FormulaC32H14F10N2O
Molecular Weight632.46 g/mol
Exact Mass632.09
IUPAC Name(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\c2cc(C)c(-c3cc(C)c(F)c(F)c3)cc2-c2cc(-c3cc(F)c(F)c(C(F)(F)F)c3)c(OC(F)(F)F)cc21
InChIInChI=1S/C32H14F10N2O/c1-13-5-21-19(9-17(13)15-4-14(2)29(35)24(33)7-15)20-10-18(16-6-23(31(37,38)39)30(36)25(34)8-16)27(45-32(40,41)42)11-22(20)28(21)26(12-43)44-3/h4-11H,1-2H3/b28-26+
InChIKeyHKRDJSPZLSMMQS-BYCLXTJYSA-N
XLogP10.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.46
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile (CID 158136085) is (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\c2cc(C)c(-c3cc(C)c(F)c(F)c3)cc2-c2cc(-c3cc(F)c(F)c(C(F)(F)F)c3)c(OC(F)(F)F)cc21.
What is the InChIKey of (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile?
The InChIKey is HKRDJSPZLSMMQS-BYCLXTJYSA-N. The full InChI is InChI=1S/C32H14F10N2O/c1-13-5-21-19(9-17(13)15-4-14(2)29(35)24(33)7-15)20-10-18(16-6-23(31(37,38)39)30(36)25(34)8-16)27(45-32(40,41)42)11-22(20)28(21)26(12-43)44-3/h4-11H,1-2H3/b28-26+.
What are the key properties of (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile has a molecular weight of 632.46 g/mol, XLogP of 10.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(3,4-difluoro-5-methylphenyl)-6-[3,4-difluoro-5-(trifluoromethyl)phenyl]-2-methyl-7-(trifluoromethoxy)fluoren-9-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 158136085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).