2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene

C30H43BrF4 — CID 20654003

IUPAC2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H43BrF4/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-27(32)29(28(33)19-26)30(31,34)35/h18-25H,2-17H2,1H3
InChIKeyPRNHSTPSDCMFIO-UHFFFAOYSA-N
MW559.57 g/mol
LogP10.88
Rot. Bonds8

About 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 20654003) has the molecular formula C30H43BrF4 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
PubChem CID20654003
Molecular FormulaC30H43BrF4
Molecular Weight559.57 g/mol
Exact Mass558.25
IUPAC Name2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H43BrF4/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-27(32)29(28(33)19-26)30(31,34)35/h18-25H,2-17H2,1H3
InChIKeyPRNHSTPSDCMFIO-UHFFFAOYSA-N
XLogP10.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-[4-(2-fluoroethyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654001
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20653816
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]-2-[(E)-3,3,3-trifluoroprop-1-enyl]benzene
CID 59247373
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
(4aS,4bS,7R,8aR,10aS)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032762

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene (CID 20654003) is 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene is CCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(C(F)(F)Br)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is PRNHSTPSDCMFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BrF4/c1-2-3-20-4-6-21(7-5-20)8-9-22-10-12-23(13-11-22)24-14-16-25(17-15-24)26-18-27(32)29(28(33)19-26)30(31,34)35/h18-25H,2-17H2,1H3.
What are the key properties of 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 559.57 g/mol, XLogP of 10.88, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20654003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).