1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene

C22H21F3O — CID 139853811

IUPAC1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
SMILESCCCCCc1ccc(COc2ccc3c(F)c(F)c(F)cc3c2)cc1
InChIInChI=1S/C22H21F3O/c1-2-3-4-5-15-6-8-16(9-7-15)14-26-18-10-11-19-17(12-18)13-20(23)22(25)21(19)24/h6-13H,2-5,14H2,1H3
InChIKeyGMHAQDQHTMHTOZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP6.57
Rot. Bonds7

About 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene

1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene (PubChem CID 139853811) has the molecular formula C22H21F3O and a molecular weight of 358.40 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
PubChem CID139853811
Molecular FormulaC22H21F3O
Molecular Weight358.40 g/mol
Exact Mass358.15
IUPAC Name1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene
SMILESCCCCCc1ccc(COc2ccc3c(F)c(F)c(F)cc3c2)cc1
InChIInChI=1S/C22H21F3O/c1-2-3-4-5-15-6-8-16(9-7-15)14-26-18-10-11-19-17(12-18)13-20(23)22(25)21(19)24/h6-13H,2-5,14H2,1H3
InChIKeyGMHAQDQHTMHTOZ-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.40
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,2,3-trifluoronaphthalene
CID 139854272
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322
6-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858792
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
6-[2-[4-[2-(4-butoxyphenyl)ethynyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139858283
5-pentyl-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139858367
6-[2-[4-[2-(4-ethoxyphenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857135
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene (CID 139853811) is 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene is CCCCCc1ccc(COc2ccc3c(F)c(F)c(F)cc3c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene?
The InChIKey is GMHAQDQHTMHTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O/c1-2-3-4-5-15-6-8-16(9-7-15)14-26-18-10-11-19-17(12-18)13-20(23)22(25)21(19)24/h6-13H,2-5,14H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene?
1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene has a molecular weight of 358.40 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[(4-pentylphenyl)methoxy]naphthalene is sourced from PubChem (CID 139853811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).