2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol

C27H45F3O — CID 151687437

IUPAC2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)cc1F)C(O)(C(C)C)C(C)C
InChIInChI=1S/C27H45F3O/c1-6-7-8-9-10-13-16-23(27(31,20(2)3)21(4)5)17-14-11-12-15-22-18-25(29)26(30)19-24(22)28/h18-21,23,31H,6-17H2,1-5H3
InChIKeyRBVKUKMUNBDHOQ-UHFFFAOYSA-N
MW442.65 g/mol
LogP8.62
Rot. Bonds16

About 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol

2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol (PubChem CID 151687437) has the molecular formula C27H45F3O and a molecular weight of 442.65 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol.

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
PubChem CID151687437
Molecular FormulaC27H45F3O
Molecular Weight442.65 g/mol
Exact Mass442.34
IUPAC Name2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
SMILESCCCCCCCCC(CCCCCc1cc(F)c(F)cc1F)C(O)(C(C)C)C(C)C
InChIInChI=1S/C27H45F3O/c1-6-7-8-9-10-13-16-23(27(31,20(2)3)21(4)5)17-14-11-12-15-22-18-25(29)26(30)19-24(22)28/h18-21,23,31H,6-17H2,1-5H3
InChIKeyRBVKUKMUNBDHOQ-UHFFFAOYSA-N
XLogP8.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
1,1-diethoxy-2-[2-(2,4,5-trifluorophenyl)ethyl]decan-1-ol
CID 152537274
1,2,4-trifluoro-5-[4-(tripropoxymethyl)dodecyl]benzene
CID 172700843
2-methyl-3-propan-2-yl-4-propylundecan-3-ol
CID 150563950
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
CID 151150657
1,4-difluoro-2-methyl-5-pentylbenzene
CID 58718854
(2,5-difluoro-4-pentylphenyl)boronic acid
CID 54088623
N-propan-2-yl-5-(2,4,5-trifluorophenyl)pentan-1-amine
CID 103304826
1-[6-(2-ethoxypropan-2-yl)tetradecyl]-2,3,4,5-tetrafluorobenzene
CID 151419404
1-butyl-4-[4-[4-(4-butyl-2,5-difluorophenyl)-2,5-difluorophenyl]-2,5-difluorophenyl]-2,5-difluorobenzene
CID 59906802
2-hexyl-3-methylbutane-1,3-diol
CID 174875016

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol?
The IUPAC name of 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol (CID 151687437) is 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol.
What is the SMILES notation for 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol?
The canonical SMILES for 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol is CCCCCCCCC(CCCCCc1cc(F)c(F)cc1F)C(O)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol?
The InChIKey is RBVKUKMUNBDHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F3O/c1-6-7-8-9-10-13-16-23(27(31,20(2)3)21(4)5)17-14-11-12-15-22-18-25(29)26(30)19-24(22)28/h18-21,23,31H,6-17H2,1-5H3.
What are the key properties of 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol?
2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol has a molecular weight of 442.65 g/mol, XLogP of 8.62, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol is sourced from PubChem (CID 151687437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).