3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene

C27H21ClF6O — CID 144687254

IUPAC3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene
SMILESCCC1C=CC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2Cl)CC1
InChIInChI=1S/C27H21ClF6O/c1-2-15-3-5-16(6-4-15)20-11-12-21(25(31)24(20)28)17-7-9-18(10-8-17)27(33,34)35-19-13-22(29)26(32)23(30)14-19/h3,5,7-16H,2,4,6H2,1H3
InChIKeyQCFFFYXATZJWLM-UHFFFAOYSA-N
MW510.91 g/mol
LogP9.15
Rot. Bonds6

About 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene

3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene (PubChem CID 144687254) has the molecular formula C27H21ClF6O and a molecular weight of 510.91 g/mol. Its IUPAC name is 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene.

Molecular Properties

Compound Name3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene
PubChem CID144687254
Molecular FormulaC27H21ClF6O
Molecular Weight510.91 g/mol
Exact Mass510.12
IUPAC Name3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene
SMILESCCC1C=CC(c2ccc(-c3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2Cl)CC1
InChIInChI=1S/C27H21ClF6O/c1-2-15-3-5-16(6-4-15)20-11-12-21(25(31)24(20)28)17-7-9-18(10-8-17)27(33,34)35-19-13-22(29)26(32)23(30)14-19/h3,5,7-16H,2,4,6H2,1H3
InChIKeyQCFFFYXATZJWLM-UHFFFAOYSA-N
XLogP9.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.91
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 118601280
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
5-[4-[[4-(4-ethylcyclohex-2-en-1-yl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 144684838
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-[(E)-prop-1-enyl]cyclohexyl]benzene
CID 118601337
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118601487
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene?
The IUPAC name of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene (CID 144687254) is 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene.
What is the SMILES notation for 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene?
The canonical SMILES for 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene is CCC1C=CC(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]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene?
The InChIKey is QCFFFYXATZJWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF6O/c1-2-15-3-5-16(6-4-15)20-11-12-21(25(31)24(20)28)17-7-9-18(10-8-17)27(33,34)35-19-13-22(29)26(32)23(30)14-19/h3,5,7-16H,2,4,6H2,1H3.
What are the key properties of 3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene?
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene has a molecular weight of 510.91 g/mol, XLogP of 9.15, 6 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]-4-(4-ethylcyclohex-2-en-1-yl)-2-fluorobenzene is sourced from PubChem (CID 144687254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).