1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole

C27H40F2N2 — CID 156686575

IUPAC1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole
SMILESCC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2(F)F)[C@H](C(C)C)CC=C1
InChIInChI=1S/C27H40F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-11,13,15-20,22,24H,12,14H2,1-8H3/t22-,24+
InChIKeyBKTAJHKEOKSRLR-QUPDYRNUSA-N
MW430.63 g/mol
LogP7.91
Rot. Bonds6

About 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole

1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole (PubChem CID 156686575) has the molecular formula C27H40F2N2 and a molecular weight of 430.63 g/mol. Its IUPAC name is 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole.

Molecular Properties

Compound Name1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole
PubChem CID156686575
Molecular FormulaC27H40F2N2
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Name1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole
SMILESCC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2(F)F)[C@H](C(C)C)CC=C1
InChIInChI=1S/C27H40F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-11,13,15-20,22,24H,12,14H2,1-8H3/t22-,24+
InChIKeyBKTAJHKEOKSRLR-QUPDYRNUSA-N
XLogP7.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole?
The IUPAC name of 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole (CID 156686575) is 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole.
What is the SMILES notation for 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole?
The canonical SMILES for 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole is CC(C)C1=C(N2C=CN(C3=C(C(C)C)C=CC[C@@H]3C(C)C)C2(F)F)[C@H](C(C)C)CC=C1.
What is the InChIKey of 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole?
The InChIKey is BKTAJHKEOKSRLR-QUPDYRNUSA-N. The full InChI is InChI=1S/C27H40F2N2/c1-17(2)21-11-9-12-22(18(3)4)25(21)30-15-16-31(27(30,28)29)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-11,13,15-20,22,24H,12,14H2,1-8H3/t22-,24+.
What are the key properties of 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole?
1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole has a molecular weight of 430.63 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-2,2-difluoroimidazole is sourced from PubChem (CID 156686575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).