1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene

C25H31F5O2 — CID 150894829

IUPAC1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)C(C)(OC)OC
InChIInChI=1S/C25H31F5O2/c1-5-6-7-8-9-10-11-18(25(2,31-3)32-4)16-12-14-17(15-13-16)19-20(26)22(28)24(30)23(29)21(19)27/h12-15,18H,5-11H2,1-4H3
InChIKeyKYTPEBYUSZALTD-UHFFFAOYSA-N
MW458.51 g/mol
LogP7.89
Rot. Bonds12

About 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene

1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 150894829) has the molecular formula C25H31F5O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID150894829
Molecular FormulaC25H31F5O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Name1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCC(c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)C(C)(OC)OC
InChIInChI=1S/C25H31F5O2/c1-5-6-7-8-9-10-11-18(25(2,31-3)32-4)16-12-14-17(15-13-16)19-20(26)22(28)24(30)23(29)21(19)27/h12-15,18H,5-11H2,1-4H3
InChIKeyKYTPEBYUSZALTD-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethoxyundecan-3-ylbenzene
CID 152553562
2-[4-(3,3-dimethoxydodecan-4-yl)phenyl]-1,3,5-trifluorobenzene
CID 151504192
1-(2,2-dimethylheptan-3-yl)-4-fluorobenzene
CID 21304853
1-[6-(1,1-dimethoxyethyl)tetradecyl]-4-fluorobenzene
CID 150917008
2-[4-(2,4-difluorophenyl)phenyl]decane-1,1,1-triol
CID 172686688
2-(1,1-dimethoxyethyl)decan-1-amine
CID 151429563
(2-chloro-2-methylundecan-3-yl)benzene
CID 151297079
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
2,2-dichloroundecan-3-ylbenzene
CID 151571814
1-[11-(1,1-dimethoxypropyl)nonadecyl]-2,3,4,5,6-pentafluorobenzene
CID 151173394
N-[5-(1,1-dimethoxyethyl)tridecyl]aniline
CID 151722105
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene (CID 150894829) is 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCC(c1ccc(-c2c(F)c(F)c(F)c(F)c2F)cc1)C(C)(OC)OC.
What is the InChIKey of 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is KYTPEBYUSZALTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5O2/c1-5-6-7-8-9-10-11-18(25(2,31-3)32-4)16-12-14-17(15-13-16)19-20(26)22(28)24(30)23(29)21(19)27/h12-15,18H,5-11H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene?
1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 458.51 g/mol, XLogP of 7.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethoxyundecan-3-yl)phenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 150894829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).