3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene

C28H25ClF6O — CID 118601280

IUPAC3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2Cl)CC1
InChIInChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)29)18-8-10-19(11-9-18)28(34,35)36-20-14-23(30)27(33)24(31)15-20/h8-17H,2-7H2,1H3
InChIKeyQYQAWUMLIDWJQB-UHFFFAOYSA-N
MW526.95 g/mol
LogP9.77
Rot. Bonds7

About 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene

3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 118601280) has the molecular formula C28H25ClF6O and a molecular weight of 526.95 g/mol. Its IUPAC name is 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
PubChem CID118601280
Molecular FormulaC28H25ClF6O
Molecular Weight526.95 g/mol
Exact Mass526.15
IUPAC Name3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2Cl)CC1
InChIInChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)29)18-8-10-19(11-9-18)28(34,35)36-20-14-23(30)27(33)24(31)15-20/h8-17H,2-7H2,1H3
InChIKeyQYQAWUMLIDWJQB-UHFFFAOYSA-N
XLogP9.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene
CID 144687254
5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 118603335
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118601337
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene (CID 118601280) is 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2Cl)CC1.
What is the InChIKey of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is QYQAWUMLIDWJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)21-12-13-22(26(32)25(21)29)18-8-10-19(11-9-18)28(34,35)36-20-14-23(30)27(33)24(31)15-20/h8-17H,2-7H2,1H3.
What are the key properties of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene?
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 526.95 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118601280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).