2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene

C18H18ClF3O2 — CID 91106726

IUPAC2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
SMILESCCCCCOc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H18ClF3O2/c1-2-3-4-11-23-15-8-5-13(6-9-15)14-7-10-17(16(19)12-14)24-18(20,21)22/h5-10,12H,2-4,11H2,1H3
InChIKeyJDMMUMQBEMVGHS-UHFFFAOYSA-N
MW358.79 g/mol
LogP6.47
Rot. Bonds7

About 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene

2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene (PubChem CID 91106726) has the molecular formula C18H18ClF3O2 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
PubChem CID91106726
Molecular FormulaC18H18ClF3O2
Molecular Weight358.79 g/mol
Exact Mass358.09
IUPAC Name2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
SMILESCCCCCOc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C18H18ClF3O2/c1-2-3-4-11-23-15-8-5-13(6-9-15)14-7-10-17(16(19)12-14)24-18(20,21)22/h5-10,12H,2-4,11H2,1H3
InChIKeyJDMMUMQBEMVGHS-UHFFFAOYSA-N
XLogP6.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.79
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene (CID 91106726) is 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene is CCCCCOc1ccc(-c2ccc(OC(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene?
The InChIKey is JDMMUMQBEMVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O2/c1-2-3-4-11-23-15-8-5-13(6-9-15)14-7-10-17(16(19)12-14)24-18(20,21)22/h5-10,12H,2-4,11H2,1H3.
What are the key properties of 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene?
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene has a molecular weight of 358.79 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 91106726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).