1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene

C30H28F4O — CID 139874209

IUPAC1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H28F4O/c1-2-3-4-19-35-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(15-7-21)30(32,33)34/h6-7,9-18,20H,2-5,8,19H2,1H3
InChIKeyYQAAQSHUNWQOQE-UHFFFAOYSA-N
MW480.55 g/mol
LogP9.02
Rot. Bonds9

About 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene

1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (PubChem CID 139874209) has the molecular formula C30H28F4O and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
PubChem CID139874209
Molecular FormulaC30H28F4O
Molecular Weight480.55 g/mol
Exact Mass480.21
IUPAC Name1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
SMILESCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C30H28F4O/c1-2-3-4-19-35-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(15-7-21)30(32,33)34/h6-7,9-18,20H,2-5,8,19H2,1H3
InChIKeyYQAAQSHUNWQOQE-UHFFFAOYSA-N
XLogP9.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 59.02
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

1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
6-(4-ethoxyphenyl)-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875416
1-fluoro-6-(4-pentylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873693
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874489
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
CID 139873703
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
CID 139875314
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
1-fluoro-6-[4-(methoxymethyl)phenyl]-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139873011
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The IUPAC name of 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene (CID 139874209) is 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The canonical SMILES for 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is CCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C(F)(F)F)cc4)ccc3c2)cc1.
What is the InChIKey of 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
The InChIKey is YQAAQSHUNWQOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4O/c1-2-3-4-19-35-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(15-7-21)30(32,33)34/h6-7,9-18,20H,2-5,8,19H2,1H3.
What are the key properties of 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene?
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene has a molecular weight of 480.55 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene is sourced from PubChem (CID 139874209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).