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

C22H28BrF5O — CID 139660789

IUPAC4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3Br)CC2)CC1
InChIInChI=1S/C22H28BrF5O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18(24)21(20(25)19(17)23)29-22(26,27)28/h12-16H,2-11H2,1H3
InChIKeyBYGNLCMMDREOBB-UHFFFAOYSA-N
MW483.36 g/mol
LogP8.51
Rot. Bonds5

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

4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene (PubChem CID 139660789) has the molecular formula C22H28BrF5O and a molecular weight of 483.36 g/mol. Its IUPAC name is 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
PubChem CID139660789
Molecular FormulaC22H28BrF5O
Molecular Weight483.36 g/mol
Exact Mass482.12
IUPAC Name4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
SMILESCCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3Br)CC2)CC1
InChIInChI=1S/C22H28BrF5O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18(24)21(20(25)19(17)23)29-22(26,27)28/h12-16H,2-11H2,1H3
InChIKeyBYGNLCMMDREOBB-UHFFFAOYSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The IUPAC name of 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene (CID 139660789) is 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The canonical SMILES for 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene is CCCC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3Br)CC2)CC1.
What is the InChIKey of 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
The InChIKey is BYGNLCMMDREOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF5O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)17-12-18(24)21(20(25)19(17)23)29-22(26,27)28/h12-16H,2-11H2,1H3.
What are the key properties of 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene?
4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene has a molecular weight of 483.36 g/mol, XLogP of 8.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 139660789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).