2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid

C13H16ClF2NO3S — CID 139016654

IUPAC2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H16ClF2NO3S/c14-9-6-10(21-8-9)7-17-4-1-2-12(20,3-5-17)13(15,16)11(18)19/h6,8,20H,1-5,7H2,(H,18,19)
InChIKeyOZAYORNTQXGBNI-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.84
Rot. Bonds4

About 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid

2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid (PubChem CID 139016654) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid
PubChem CID139016654
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)C1(O)CCCN(Cc2cc(Cl)cs2)CC1
InChIInChI=1S/C13H16ClF2NO3S/c14-9-6-10(21-8-9)7-17-4-1-2-12(20,3-5-17)13(15,16)11(18)19/h6,8,20H,1-5,7H2,(H,18,19)
InChIKeyOZAYORNTQXGBNI-UHFFFAOYSA-N
XLogP2.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
1-[4-[(4-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 163356375
[1-[(4-chlorothiophen-2-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120846916
2-[(4-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120906918
methyl (2S)-2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 129403207
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120843473
2-[1-[(4-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanamine
CID 79426860
2-[[2-[(4-chlorothiophen-2-yl)methyl]-2-methylpyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 154782789
6-[(4-chlorothiophen-2-yl)methyl]-2-ethoxy-6-azaspiro[3.4]octane
CID 126807039
1-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 131896536
[1-[[(4-chlorothiophen-2-yl)methylamino]methyl]cyclopentyl]methanol
CID 115358901

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid (CID 139016654) is 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid is O=C(O)C(F)(F)C1(O)CCCN(Cc2cc(Cl)cs2)CC1.
What is the InChIKey of 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid?
The InChIKey is OZAYORNTQXGBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c14-9-6-10(21-8-9)7-17-4-1-2-12(20,3-5-17)13(15,16)11(18)19/h6,8,20H,1-5,7H2,(H,18,19).
What are the key properties of 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid?
2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid has a molecular weight of 339.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorothiophen-2-yl)methyl]-4-hydroxyazepan-4-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 139016654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).