CID 161186786

C37H52BF4 — CID 161186786

IUPAC—
SMILESCc1ccc(CC2CCC(C)CC2)c(F)c1F.Cc1ccc(CC2CCC(CC3CCC(C)CC3)CC2)c(F)c1F.[B]
InChIInChI=1S/C22H32F2.C15H20F2.B/c1-15-3-6-17(7-4-15)13-18-8-10-19(11-9-18)14-20-12-5-16(2)21(23)22(20)24;1-10-3-6-12(7-4-10)9-13-8-5-11(2)14(16)15(13)17;/h5,12,15,17-19H,3-4,6-11,13-14H2,1-2H3;5,8,10,12H,3-4,6-7,9H2,1-2H3;
InChIKeyUIVVIHKLFMCVAE-UHFFFAOYSA-N
MW583.63 g/mol
LogP11.10
Rot. Bonds6

About CID 161186786

CID 161186786 (PubChem CID 161186786) has the molecular formula C37H52BF4 and a molecular weight of 583.63 g/mol.

Molecular Properties

Compound NameCID 161186786
PubChem CID161186786
Molecular FormulaC37H52BF4
Molecular Weight583.63 g/mol
Exact Mass583.41
IUPAC Name—
SMILESCc1ccc(CC2CCC(C)CC2)c(F)c1F.Cc1ccc(CC2CCC(CC3CCC(C)CC3)CC2)c(F)c1F.[B]
InChIInChI=1S/C22H32F2.C15H20F2.B/c1-15-3-6-17(7-4-15)13-18-8-10-19(11-9-18)14-20-12-5-16(2)21(23)22(20)24;1-10-3-6-12(7-4-10)9-13-8-5-11(2)14(16)15(13)17;/h5,12,15,17-19H,3-4,6-11,13-14H2,1-2H3;5,8,10,12H,3-4,6-7,9H2,1-2H3;
InChIKeyUIVVIHKLFMCVAE-UHFFFAOYSA-N
XLogP11.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.63
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene;methane
CID 158762023
1-[[2,3-difluoro-4-[(4-methylcyclohexyl)methyl]phenyl]methyl]-2,3-difluoro-4-methylbenzene
CID 134273621
3-fluoro-1-[(4-methoxycyclohexyl)methyl]-2-methyl-4-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]benzene
CID 58212285
2,3-difluoro-1-methoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 20742506
2,3-difluoro-1-[(4-methylcyclohexyl)methyl]-4-propan-2-ylbenzene
CID 91116648
1,6-dimethyl-4-[(4-methylcyclohexyl)methyl]naphthalene
CID 123270650
3-[(2,3-difluoro-4-methylphenyl)methyl]piperidine
CID 84790249
1,4-bis[(4-methylcyclohexyl)methyl]cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 158469546
1,4-bis[(4-methylcyclohexyl)methyl]cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);methane;1,4-xylene
CID 159879283
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
1,4-bis[(4-methylcyclohexyl)methyl]cyclohexane;bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(2-fluoro-1,4-dimethylbenzene);methane;molecular iodine;1,4-xylene
CID 161338746
1,2,8-trifluoro-7-methyl-3-[2-(4-methylcyclohexyl)ethyl]naphthalene
CID 59711169

Frequently Asked Questions

What is the IUPAC name of CID 161186786?
The IUPAC name of CID 161186786 (CID 161186786) is not available.
What is the SMILES notation for CID 161186786?
The canonical SMILES for CID 161186786 is Cc1ccc(CC2CCC(C)CC2)c(F)c1F.Cc1ccc(CC2CCC(CC3CCC(C)CC3)CC2)c(F)c1F.[B].
What is the InChIKey of CID 161186786?
The InChIKey is UIVVIHKLFMCVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2.C15H20F2.B/c1-15-3-6-17(7-4-15)13-18-8-10-19(11-9-18)14-20-12-5-16(2)21(23)22(20)24;1-10-3-6-12(7-4-10)9-13-8-5-11(2)14(16)15(13)17;/h5,12,15,17-19H,3-4,6-11,13-14H2,1-2H3;5,8,10,12H,3-4,6-7,9H2,1-2H3;.
What are the key properties of CID 161186786?
CID 161186786 has a molecular weight of 583.63 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161186786 is sourced from PubChem (CID 161186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).