methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate

C18H13F3O2 — CID 86338354

IUPACmethyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate
SMILESCOC(=O)[C@@](C)(F)c1c(F)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C18H13F3O2/c1-18(21,17(22)23-2)15-14(19)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)20/h3-9H,1-2H3/t18-/m0/s1
InChIKeyKGNLZSMOKWUTPM-SFHVURJKSA-N
MW318.29 g/mol
LogP4.63
Rot. Bonds2

About methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate

methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate (PubChem CID 86338354) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate
PubChem CID86338354
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Namemethyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate
SMILESCOC(=O)[C@@](C)(F)c1c(F)cc2c(ccc3ccccc32)c1F
InChIInChI=1S/C18H13F3O2/c1-18(21,17(22)23-2)15-14(19)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)20/h3-9H,1-2H3/t18-/m0/s1
InChIKeyKGNLZSMOKWUTPM-SFHVURJKSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-(8-bromo-1,3-difluorophenanthren-2-yl)-2-hydroxypropanoate
CID 86338357
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482
1,2-difluorochrysene
CID 86208925
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787
methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
CID 102104833
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
methyl 2-fluoro-2-(2-methylsulfanylphenyl)propanoate
CID 105485565
methyl 2-methyl-2-(naphthalen-1-ylamino)propanoate
CID 115128312
2-anthracen-9-yl-1,1,1-trifluoropropan-2-ol
CID 18185588
methyl 1-phenylphenanthrene-3-carboxylate
CID 14065000
acetic acid;chrysene
CID 175201446
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate?
The IUPAC name of methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate (CID 86338354) is methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate?
The canonical SMILES for methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate is COC(=O)[C@@](C)(F)c1c(F)cc2c(ccc3ccccc32)c1F.
What is the InChIKey of methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate?
The InChIKey is KGNLZSMOKWUTPM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H13F3O2/c1-18(21,17(22)23-2)15-14(19)9-13-11-6-4-3-5-10(11)7-8-12(13)16(15)20/h3-9H,1-2H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate?
methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate has a molecular weight of 318.29 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate is sourced from PubChem (CID 86338354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).