2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene

C18H13BrF4O — CID 122602713

IUPAC2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene
SMILESC=C(OCC)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C18H13BrF4O/c1-3-24-10(2)11-4-6-13-14-7-5-12(19)9-16(14)18(22,23)17(20,21)15(13)8-11/h4-9H,2-3H2,1H3
InChIKeyQIMSJKPRWPKZDT-UHFFFAOYSA-N
MW401.20 g/mol
LogP6.32
Rot. Bonds3

About 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene

2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene (PubChem CID 122602713) has the molecular formula C18H13BrF4O and a molecular weight of 401.20 g/mol. Its IUPAC name is 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene.

Molecular Properties

Compound Name2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene
PubChem CID122602713
Molecular FormulaC18H13BrF4O
Molecular Weight401.20 g/mol
Exact Mass400.01
IUPAC Name2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene
SMILESC=C(OCC)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2
InChIInChI=1S/C18H13BrF4O/c1-3-24-10(2)11-4-6-13-14-7-5-12(19)9-16(14)18(22,23)17(20,21)15(13)8-11/h4-9H,2-3H2,1H3
InChIKeyQIMSJKPRWPKZDT-UHFFFAOYSA-N
XLogP6.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.20
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-2-(methoxymethyl)naphthalene
CID 12385765
(2S)-5-[(4-bromophenyl)methoxy]-1,1,1-trifluoro-5-methyl-2-naphthalen-2-ylhex-3-yn-2-ol
CID 139037909
1-Benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
CID 57172479
8-Bromo-5,6-difluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 57802016
6-Bromo-8-fluoro-1-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 58995747
(3-Bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide
CID 87493904
[[2-Bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid
CID 87829364
2-Ethyl-6-[(3,4,5,5,6-pentafluorocyclohexa-1,3-dien-1-yl)oxymethyl]naphthalene
CID 87862492
2-Bromo-9,9,10,10-tetrafluoro-7-prop-2-enoxyphenanthrene
CID 88176377
5-(Bromomethyl)-6-[[1-(bromomethyl)-3-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]methoxymethyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 91042387
4-bromo-1-[(2R)-1,1-difluoro-3-phenylmethoxypropan-2-yl]-2-methylbenzene
CID 118092898
4-Bromo-1-(1,1-difluoro-3-phenylmethoxypropan-2-yl)-2-methylbenzene
CID 118092900

Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene?
The IUPAC name of 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene (CID 122602713) is 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene.
What is the SMILES notation for 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene?
The canonical SMILES for 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene is C=C(OCC)c1ccc2c(c1)C(F)(F)C(F)(F)c1cc(Br)ccc1-2.
What is the InChIKey of 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene?
The InChIKey is QIMSJKPRWPKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF4O/c1-3-24-10(2)11-4-6-13-14-7-5-12(19)9-16(14)18(22,23)17(20,21)15(13)8-11/h4-9H,2-3H2,1H3.
What are the key properties of 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene?
2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene has a molecular weight of 401.20 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-(1-ethoxyethenyl)-9,9,10,10-tetrafluorophenanthrene is sourced from PubChem (CID 122602713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).