1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene

C29H38F2 — CID 58698776

IUPAC1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
SMILESC[C@@H](CC1CCC(C2CCC(CCc3ccc(F)c(F)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C29H38F2/c1-21(25-5-3-2-4-6-25)19-23-11-16-27(17-12-23)26-14-9-22(10-15-26)7-8-24-13-18-28(30)29(31)20-24/h2-6,13,18,20-23,26-27H,7-12,14-17,19H2,1H3/t21-,22?,23?,26?,27?/m0/s1
InChIKeyBFWFXRVULWBTEB-DWKXFWJGSA-N
MW424.62 g/mol
LogP8.70
Rot. Bonds7

About 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene

1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene (PubChem CID 58698776) has the molecular formula C29H38F2 and a molecular weight of 424.62 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
PubChem CID58698776
Molecular FormulaC29H38F2
Molecular Weight424.62 g/mol
Exact Mass424.29
IUPAC Name1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
SMILESC[C@@H](CC1CCC(C2CCC(CCc3ccc(F)c(F)c3)CC2)CC1)c1ccccc1
InChIInChI=1S/C29H38F2/c1-21(25-5-3-2-4-6-25)19-23-11-16-27(17-12-23)26-14-9-22(10-15-26)7-8-24-13-18-28(30)29(31)20-24/h2-6,13,18,20-23,26-27H,7-12,14-17,19H2,1H3/t21-,22?,23?,26?,27?/m0/s1
InChIKeyBFWFXRVULWBTEB-DWKXFWJGSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3-difluoro-5-[2-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]ethyl]-2-propylbenzene
CID 21052521
1,3-difluoro-2-[(E)-pent-3-enyl]-5-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58698753
1-chloro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]benzene
CID 58699463
2-fluoro-4-[2-[4-(2-phenylpropyl)cyclohexyl]ethyl]-1-[(E)-2-(4-propylphenyl)ethenyl]benzene
CID 21052816
1-ethoxy-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58699202
1-fluoro-4-[2-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]phenyl]ethenyl]benzene
CID 58698899
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
1-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052654
2-fluoro-1-[2-[4-[(E)-pent-3-enyl]phenyl]ethenyl]-4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]benzene
CID 58699012
CID 54106542
CID 54106542
4-[2-[4-[(E)-2-[4-(4-ethylcyclohexyl)cyclohexyl]ethenyl]cyclohexyl]ethyl]-1,2-difluorobenzene
CID 19992698
4-[2-[4-[4-[(2R)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]cyclohexan-1-ol
CID 71102889

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene (CID 58698776) is 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene is C[C@@H](CC1CCC(C2CCC(CCc3ccc(F)c(F)c3)CC2)CC1)c1ccccc1.
What is the InChIKey of 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene?
The InChIKey is BFWFXRVULWBTEB-DWKXFWJGSA-N. The full InChI is InChI=1S/C29H38F2/c1-21(25-5-3-2-4-6-25)19-23-11-16-27(17-12-23)26-14-9-22(10-15-26)7-8-24-13-18-28(30)29(31)20-24/h2-6,13,18,20-23,26-27H,7-12,14-17,19H2,1H3/t21-,22?,23?,26?,27?/m0/s1.
What are the key properties of 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene?
1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene has a molecular weight of 424.62 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene is sourced from PubChem (CID 58698776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).