2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene

C33H33ClF4 — CID 139874931

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C33H33ClF4/c1-2-3-4-5-6-7-24-20-30(35)28(31(36)21-24)16-10-22-9-15-27-26(18-22)14-13-25(33(27)38)12-8-23-11-17-29(34)32(37)19-23/h9,11,13-15,17-21H,2-8,10,12,16H2,1H3
InChIKeyUAIGIEUVXNTACA-UHFFFAOYSA-N
MW541.07 g/mol
LogP10.13
Rot. Bonds12

About 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene

2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene (PubChem CID 139874931) has the molecular formula C33H33ClF4 and a molecular weight of 541.07 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
PubChem CID139874931
Molecular FormulaC33H33ClF4
Molecular Weight541.07 g/mol
Exact Mass540.22
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C33H33ClF4/c1-2-3-4-5-6-7-24-20-30(35)28(31(36)21-24)16-10-22-9-15-27-26(18-22)14-13-25(33(27)38)12-8-23-11-17-29(34)32(37)19-23/h9,11,13-15,17-21H,2-8,10,12,16H2,1H3
InChIKeyUAIGIEUVXNTACA-UHFFFAOYSA-N
XLogP10.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139873862
2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentylpyridine
CID 139872467
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139871047
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139874274
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874017
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871678
2,6-difluoro-4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871188
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-(4-ethyl-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139870746

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene (CID 139874931) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene is CCCCCCCc1cc(F)c(CCc2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene?
The InChIKey is UAIGIEUVXNTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF4/c1-2-3-4-5-6-7-24-20-30(35)28(31(36)21-24)16-10-22-9-15-27-26(18-22)14-13-25(33(27)38)12-8-23-11-17-29(34)32(37)19-23/h9,11,13-15,17-21H,2-8,10,12,16H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene has a molecular weight of 541.07 g/mol, XLogP of 10.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139874931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).