N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C13H10Br2ClF2NS — CID 107961474

IUPACN-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H10Br2ClF2NS/c1-2-19-12(7-4-11(14)20-13(7)15)6-3-9(17)10(18)5-8(6)16/h3-5,12,19H,2H2,1H3
InChIKeyWLWYEGVNJLEYLO-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.90
Rot. Bonds4

About N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 107961474) has the molecular formula C13H10Br2ClF2NS and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID107961474
Molecular FormulaC13H10Br2ClF2NS
Molecular Weight445.55 g/mol
Exact Mass442.86
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H10Br2ClF2NS/c1-2-19-12(7-4-11(14)20-13(7)15)6-3-9(17)10(18)5-8(6)16/h3-5,12,19H,2H2,1H3
InChIKeyWLWYEGVNJLEYLO-UHFFFAOYSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.90
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-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(2-bromo-5-fluorophenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476519
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205
N-[(2-bromo-4-methylphenyl)-(2-chloro-4,5-difluorophenyl)methyl]ethanamine
CID 107476402
N-[(3-bromo-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107950429
N-[(2-chloro-4,5-difluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 107476507
N-[(2-chloro-4,5-difluorophenyl)-thiophen-2-ylmethyl]ethanamine
CID 107476439
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 107961434
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107969508
N-[(2-chloro-4,5-difluorophenyl)-(2-fluoro-5-methylphenyl)methyl]ethanamine
CID 107476394
N-[(2,5-dibromothiophen-3-yl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 43493204

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 107961474) is N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is WLWYEGVNJLEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2ClF2NS/c1-2-19-12(7-4-11(14)20-13(7)15)6-3-9(17)10(18)5-8(6)16/h3-5,12,19H,2H2,1H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 445.55 g/mol, XLogP of 5.90, 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)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107961474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).