N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine

C13H12ClF2NS — CID 107476439

IUPACN-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCCNC(c1cccs1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-13(12-4-3-5-18-12)8-6-10(15)11(16)7-9(8)14/h3-7,13,17H,2H2,1H3
InChIKeyUNIVKKMQRAKJGL-UHFFFAOYSA-N
MW287.76 g/mol
LogP4.38
Rot. Bonds4

About N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine (PubChem CID 107476439) has the molecular formula C13H12ClF2NS and a molecular weight of 287.76 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
PubChem CID107476439
Molecular FormulaC13H12ClF2NS
Molecular Weight287.76 g/mol
Exact Mass287.03
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
SMILESCCNC(c1cccs1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H12ClF2NS/c1-2-17-13(12-4-3-5-18-12)8-6-10(15)11(16)7-9(8)14/h3-7,13,17H,2H2,1H3
InChIKeyUNIVKKMQRAKJGL-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 43490593
N-[(2,4-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 43490583
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2-chloro-4,5-difluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 107476445
N-[(4-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495934
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
N-[(4-fluoro-2,6-dimethylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 106878086
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(2-chloro-4,5-difluorophenyl)-(3-methoxyphenyl)methyl]ethanamine
CID 107476523
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]ethanamine
CID 43491982

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine (CID 107476439) is N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine is CCNC(c1cccs1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine?
The InChIKey is UNIVKKMQRAKJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2NS/c1-2-17-13(12-4-3-5-18-12)8-6-10(15)11(16)7-9(8)14/h3-7,13,17H,2H2,1H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine has a molecular weight of 287.76 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine is sourced from PubChem (CID 107476439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).