N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide

C12H14BrF2NOS — CID 114094302

IUPACN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H14BrF2NOS/c1-16(6-8-4-10(13)18-7-8)11(17)9-2-3-12(14,15)5-9/h4,7,9H,2-3,5-6H2,1H3
InChIKeyJIYNATVCKVELEV-UHFFFAOYSA-N
MW338.22 g/mol
LogP3.90
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide (PubChem CID 114094302) has the molecular formula C12H14BrF2NOS and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide
PubChem CID114094302
Molecular FormulaC12H14BrF2NOS
Molecular Weight338.22 g/mol
Exact Mass336.99
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCC(F)(F)C1
InChIInChI=1S/C12H14BrF2NOS/c1-16(6-8-4-10(13)18-7-8)11(17)9-2-3-12(14,15)5-9/h4,7,9H,2-3,5-6H2,1H3
InChIKeyJIYNATVCKVELEV-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide (CID 114094302) is N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide is CN(Cc1csc(Br)c1)C(=O)C1CCC(F)(F)C1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide?
The InChIKey is JIYNATVCKVELEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NOS/c1-16(6-8-4-10(13)18-7-8)11(17)9-2-3-12(14,15)5-9/h4,7,9H,2-3,5-6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide has a molecular weight of 338.22 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3,3-difluoro-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 114094302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).