methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate

C10H7BrF4O2 — CID 125050386

IUPACmethyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)[C@@](F)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c1-17-8(16)9(12,10(13,14)15)6-3-2-4-7(11)5-6/h2-5H,1H3/t9-/m0/s1
InChIKeyYOQHFXWQMFFHIH-VIFPVBQESA-N
MW315.06 g/mol
LogP3.35
Rot. Bonds2

About methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate

methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate (PubChem CID 125050386) has the molecular formula C10H7BrF4O2 and a molecular weight of 315.06 g/mol. Its IUPAC name is methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
PubChem CID125050386
Molecular FormulaC10H7BrF4O2
Molecular Weight315.06 g/mol
Exact Mass313.96
IUPAC Namemethyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate
SMILESCOC(=O)[C@@](F)(c1cccc(Br)c1)C(F)(F)F
InChIInChI=1S/C10H7BrF4O2/c1-17-8(16)9(12,10(13,14)15)6-3-2-4-7(11)5-6/h2-5H,1H3/t9-/m0/s1
InChIKeyYOQHFXWQMFFHIH-VIFPVBQESA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.06
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
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methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(5-bromo-2-methoxyphenyl)-2,3,3,3-tetrafluoropropanoate
CID 73427434
methyl 2-[(3-bromobenzoyl)amino]-3,3,3-trifluoro-2-hydroxypropanoate
CID 21204889
azane;1-bromo-3-(trifluoromethyl)benzene;carbonic acid
CID 175115422
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
methyl (2S)-2,3,3,3-tetrafluoro-2-(4-phenylphenyl)propanoate
CID 98040440
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
CID 60992627
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281
methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
CID 60997710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate?
The IUPAC name of methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate (CID 125050386) is methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate.
What is the SMILES notation for methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate?
The canonical SMILES for methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate is COC(=O)[C@@](F)(c1cccc(Br)c1)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate?
The InChIKey is YOQHFXWQMFFHIH-VIFPVBQESA-N. The full InChI is InChI=1S/C10H7BrF4O2/c1-17-8(16)9(12,10(13,14)15)6-3-2-4-7(11)5-6/h2-5H,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate?
methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate has a molecular weight of 315.06 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-bromophenyl)-2,3,3,3-tetrafluoropropanoate is sourced from PubChem (CID 125050386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).