N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline

C11H6BrCl3FNS — CID 107572582

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2cc(Br)c(Cl)s2)cc1Cl
InChIInChI=1S/C11H6BrCl3FNS/c12-7-3-6(18-11(7)15)4-17-5-1-8(13)10(16)9(14)2-5/h1-3,17H,4H2
InChIKeyVHUJRKOEQTXUEO-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.22
Rot. Bonds3

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline (PubChem CID 107572582) has the molecular formula C11H6BrCl3FNS and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
PubChem CID107572582
Molecular FormulaC11H6BrCl3FNS
Molecular Weight389.50 g/mol
Exact Mass386.85
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
SMILESFc1c(Cl)cc(NCc2cc(Br)c(Cl)s2)cc1Cl
InChIInChI=1S/C11H6BrCl3FNS/c12-7-3-6(18-11(7)15)4-17-5-1-8(13)10(16)9(14)2-5/h1-3,17H,4H2
InChIKeyVHUJRKOEQTXUEO-UHFFFAOYSA-N
XLogP6.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
CID 114262713
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]quinoxalin-6-amine
CID 102834356
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
CID 102836448
3,4-dichloro-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102830389
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]benzamide
CID 102830891

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline (CID 107572582) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline is Fc1c(Cl)cc(NCc2cc(Br)c(Cl)s2)cc1Cl.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline?
The InChIKey is VHUJRKOEQTXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl3FNS/c12-7-3-6(18-11(7)15)4-17-5-1-8(13)10(16)9(14)2-5/h1-3,17H,4H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline has a molecular weight of 389.50 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline is sourced from PubChem (CID 107572582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).