2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C30H38F3N3O — CID 163641515

IUPAC2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(NN=C2C=C(C(F)(F)F)C=CC2N)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H38F3N3O/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-35-24-16-20(30(31,32)33)13-14-23(24)34/h8-17,23,36-37H,18,34H2,1-7H3
InChIKeyIEQWOZZUDWLTDE-UHFFFAOYSA-N
MW513.65 g/mol
LogP7.59
Rot. Bonds6

About 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 163641515) has the molecular formula C30H38F3N3O and a molecular weight of 513.65 g/mol. Its IUPAC name is 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID163641515
Molecular FormulaC30H38F3N3O
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC Name2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(NN=C2C=C(C(F)(F)F)C=CC2N)c(O)c(C(C)(C)c2ccccc2)c1
InChIInChI=1S/C30H38F3N3O/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-35-24-16-20(30(31,32)33)13-14-23(24)34/h8-17,23,36-37H,18,34H2,1-7H3
InChIKeyIEQWOZZUDWLTDE-UHFFFAOYSA-N
XLogP7.59
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 163641515) is 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(NN=C2C=C(C(F)(F)F)C=CC2N)c(O)c(C(C)(C)c2ccccc2)c1.
What is the InChIKey of 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is IEQWOZZUDWLTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N3O/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-35-24-16-20(30(31,32)33)13-14-23(24)34/h8-17,23,36-37H,18,34H2,1-7H3.
What are the key properties of 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 513.65 g/mol, XLogP of 7.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]hydrazinyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 163641515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).