N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C16H19ClFNS — CID 81045516

IUPACN-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H19ClFNS/c1-5-19-16(15-7-9(2)11(4)20-15)12-6-10(3)14(18)8-13(12)17/h6-8,16,19H,5H2,1-4H3
InChIKeyYSVDDUQLFAGTPO-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.16
Rot. Bonds4

About N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 81045516) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID81045516
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(C)c(F)cc1Cl
InChIInChI=1S/C16H19ClFNS/c1-5-19-16(15-7-9(2)11(4)20-15)12-6-10(3)14(18)8-13(12)17/h6-8,16,19H,5H2,1-4H3
InChIKeyYSVDDUQLFAGTPO-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115484092
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107476619
N-[(4-chloro-2,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65239292
N-[(2,5-dichlorothiophen-3-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 65237651
N-[(2-chloro-4-fluoro-5-methylphenyl)-(2-chlorophenyl)methyl]ethanamine
CID 81045063
1-(2-chloro-4-fluoro-5-methylphenyl)-N-ethylethanamine
CID 81045762
N-[(5-bromo-2-fluorophenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81049108
N-[(3,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115851555
N-[(5-chloro-4-methylthiophen-2-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 102763885
N-[(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 81110203
N-[(3-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methyl]ethanamine
CID 104851377
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 81045516) is N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(C)s1)c1cc(C)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is YSVDDUQLFAGTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-5-19-16(15-7-9(2)11(4)20-15)12-6-10(3)14(18)8-13(12)17/h6-8,16,19H,5H2,1-4H3.
What are the key properties of N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 311.85 g/mol, XLogP of 5.16, 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-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 81045516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).