N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine

C9H12ClF2NS — CID 107487991

IUPACN-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
SMILESFC(F)CN(CCCl)Cc1ccsc1
InChIInChI=1S/C9H12ClF2NS/c10-2-3-13(6-9(11)12)5-8-1-4-14-7-8/h1,4,7,9H,2-3,5-6H2
InChIKeyUQEICZHTIITBJV-UHFFFAOYSA-N
MW239.72 g/mol
LogP3.05
Rot. Bonds6

About N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine

N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine (PubChem CID 107487991) has the molecular formula C9H12ClF2NS and a molecular weight of 239.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
PubChem CID107487991
Molecular FormulaC9H12ClF2NS
Molecular Weight239.72 g/mol
Exact Mass239.03
IUPAC NameN-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine
SMILESFC(F)CN(CCCl)Cc1ccsc1
InChIInChI=1S/C9H12ClF2NS/c10-2-3-13(6-9(11)12)5-8-1-4-14-7-8/h1,4,7,9H,2-3,5-6H2
InChIKeyUQEICZHTIITBJV-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2,2-difluoro-N-[(4-fluorophenyl)methyl]ethanamine
CID 107487799
N-(2-chloroethyl)-2,2-difluoro-N-[(4-methylphenyl)methyl]ethanamine
CID 107487986
N-[(4-bromothiophen-2-yl)methyl]-N-(2-chloroethyl)-2,2-difluoroethanamine
CID 107487867
N'-(2-aminoethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62923287
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 107485003
N-(2-chloroethyl)-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 61435255
N-(2-chloroethyl)-N-[(2,6-dimethylphenyl)methyl]-2,2-difluoroethanamine
CID 107487813
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]-2,2-difluoroethanamine
CID 107488031
N-(2-chloroethyl)-N-[(2,3-difluorophenyl)methyl]-2,2-difluoroethanamine
CID 107488082
N-(2-chloroethyl)-N-[(2-chloro-3-fluorophenyl)methyl]-2,2-difluoroethanamine
CID 107487930
N'-ethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 103102209
3-bromo-N,2-dimethyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 64996092

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine (CID 107487991) is N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine is FC(F)CN(CCCl)Cc1ccsc1.
What is the InChIKey of N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine?
The InChIKey is UQEICZHTIITBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2NS/c10-2-3-13(6-9(11)12)5-8-1-4-14-7-8/h1,4,7,9H,2-3,5-6H2.
What are the key properties of N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine?
N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine has a molecular weight of 239.72 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,2-difluoro-N-(thiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 107487991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).