4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene

C38H52F6O — CID 161280092

IUPAC4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCC1CCC(C2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C19H25F3O.C19H23F3.2H2/c1-12-2-4-13(5-3-12)14-6-8-19(23,9-7-14)15-10-16(20)18(22)17(21)11-15;1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;/h10-14,23H,2-9H2,1H3;8,10-14H,2-7,9H2,1H3;2*1H
InChIKeyVEYUCBVXEGMDJM-UHFFFAOYSA-N
MW638.82 g/mol
LogP11.91
Rot. Bonds4

About 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene

4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 161280092) has the molecular formula C38H52F6O and a molecular weight of 638.82 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID161280092
Molecular FormulaC38H52F6O
Molecular Weight638.82 g/mol
Exact Mass638.39
IUPAC Name4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCC1CCC(C2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1.[H][H].[H][H]
InChIInChI=1S/C19H25F3O.C19H23F3.2H2/c1-12-2-4-13(5-3-12)14-6-8-19(23,9-7-14)15-10-16(20)18(22)17(21)11-15;1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;/h10-14,23H,2-9H2,1H3;8,10-14H,2-7,9H2,1H3;2*1H
InChIKeyVEYUCBVXEGMDJM-UHFFFAOYSA-N
XLogP11.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene (CID 161280092) is 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene is CC1CCC(C2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1.CC1CCC(C2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1.[H][H].[H][H].
What is the InChIKey of 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is VEYUCBVXEGMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3O.C19H23F3.2H2/c1-12-2-4-13(5-3-12)14-6-8-19(23,9-7-14)15-10-16(20)18(22)17(21)11-15;1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;/h10-14,23H,2-9H2,1H3;8,10-14H,2-7,9H2,1H3;2*1H.
What are the key properties of 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene?
4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 638.82 g/mol, XLogP of 11.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)-1-(3,4,5-trifluorophenyl)cyclohexan-1-ol;molecular hydrogen;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 161280092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).