2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene

C32H45ClF6O — CID 22080312

IUPAC2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c4)CC3)CC2)CC1
InChIInChI=1S/C32H45ClF6O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(33)20-27)40-32(38,39)30(34)31(35,36)37/h18-26,30H,2-17H2,1H3
InChIKeyRZMBGSFSWASIPR-UHFFFAOYSA-N
MW595.15 g/mol
LogP11.68
Rot. Bonds10

About 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene

2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 22080312) has the molecular formula C32H45ClF6O and a molecular weight of 595.15 g/mol. Its IUPAC name is 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
PubChem CID22080312
Molecular FormulaC32H45ClF6O
Molecular Weight595.15 g/mol
Exact Mass594.31
IUPAC Name2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
SMILESCCCCCC1CCC(C2CCC(C3CCC(c4ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c4)CC3)CC2)CC1
InChIInChI=1S/C32H45ClF6O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(33)20-27)40-32(38,39)30(34)31(35,36)37/h18-26,30H,2-17H2,1H3
InChIKeyRZMBGSFSWASIPR-UHFFFAOYSA-N
XLogP11.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.15
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
Benzene, 4-((2-(3-chloro-4-ethoxyphenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068497
2-Chloro-1-methoxy-4-[3,3,3-trifluoro-1-(4-methylphenyl)propyl]benzene
CID 177851845
Benzene, 2-Chloro-1-(3-methylphenoxy)-4-(trifluoromethyl)-
CID 3084880
2-Chloro-4-[2-(3-chloro-4-phenylmethoxyphenyl)-1,1,2,2-tetrafluoroethyl]-1-phenylmethoxybenzene
CID 12084322
4-(2-Chloro-4-trifluoromethylphenoxy)benzene
CID 12918171
2-Chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 13475424
2-Chloro-1-ethoxy-4-[5-[4-fluoro-3-(4-fluorophenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 13475434
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(4-fluoro-3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580800
2-Chloro-1-ethoxy-4-[1,1,1-trifluoro-3-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 14580805
2-(3-Chloro-4-ethoxyphenyl)-3,3,3-trifluoropropyl 3-(4-fluorophenoxy)benzyl ether
CID 14580815
2-Chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
CID 15590574

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene (CID 22080312) is 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene is CCCCCC1CCC(C2CCC(C3CCC(c4ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c4)CC3)CC2)CC1.
What is the InChIKey of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is RZMBGSFSWASIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClF6O/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-19-29(28(33)20-27)40-32(38,39)30(34)31(35,36)37/h18-26,30H,2-17H2,1H3.
What are the key properties of 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene?
2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 595.15 g/mol, XLogP of 11.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 22080312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).