2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid

C15H19BrF2O2S — CID 65278742

IUPAC2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
SMILESCc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCCC2)s1
InChIInChI=1S/C15H19BrF2O2S/c1-10-7-11(16)13(21-10)15(17,18)9-14(8-12(19)20)5-3-2-4-6-14/h7H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyJCJBXESJKXIDSS-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.73
Rot. Bonds5

About 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid

2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid (PubChem CID 65278742) has the molecular formula C15H19BrF2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
PubChem CID65278742
Molecular FormulaC15H19BrF2O2S
Molecular Weight381.28 g/mol
Exact Mass380.03
IUPAC Name2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid
SMILESCc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCCC2)s1
InChIInChI=1S/C15H19BrF2O2S/c1-10-7-11(16)13(21-10)15(17,18)9-14(8-12(19)20)5-3-2-4-6-14/h7H,2-6,8-9H2,1H3,(H,19,20)
InChIKeyJCJBXESJKXIDSS-UHFFFAOYSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-Bromo-thiophen-2-yl)-3-(3-fluoro-phenyl)-2,2-dimethyl-propionic acid
CID 59138611
3-(5-Bromothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 62738842
(2S,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138540
(2R,3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138543
3-(5-Bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138566
(2R,3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138569
(3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59138645
(3R)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2,2-dimethylpropanoic acid
CID 59138677
(2S,3S)-3-(5-bromothiophen-2-yl)-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 59138697
4,4,4-Trifluoro-3-(5-methylthiophen-2-yl)butanoic acid
CID 63155026
(2R,3S)-3-(5-bromothiophen-2-yl)-3-(5-fluorocyclohexa-2,4-dien-1-yl)-2-methylpropanoic acid
CID 68112488
(2S,3S)-3-(5-bromothiophen-2-yl)-3-(5-fluorocyclohexa-2,4-dien-1-yl)-2-methylpropanoic acid
CID 68112545

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid (CID 65278742) is 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid is Cc1cc(Br)c(C(F)(F)CC2(CC(=O)O)CCCCC2)s1.
What is the InChIKey of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
The InChIKey is JCJBXESJKXIDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O2S/c1-10-7-11(16)13(21-10)15(17,18)9-14(8-12(19)20)5-3-2-4-6-14/h7H,2-6,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid?
2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid has a molecular weight of 381.28 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-bromo-5-methylthiophen-2-yl)-2,2-difluoroethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 65278742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).