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

C11H7Br2ClFNS — CID 102836173

IUPAC4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Br)c(Cl)s2)ccc1Br
InChIInChI=1S/C11H7Br2ClFNS/c12-8-2-1-6(3-10(8)15)16-5-7-4-9(13)11(14)17-7/h1-4,16H,5H2
InChIKeyOTNBRDDBHCXYFX-UHFFFAOYSA-N
MW399.51 g/mol
LogP5.68
Rot. Bonds3

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

4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline (PubChem CID 102836173) has the molecular formula C11H7Br2ClFNS and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
PubChem CID102836173
Molecular FormulaC11H7Br2ClFNS
Molecular Weight399.51 g/mol
Exact Mass396.83
IUPAC Name4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Br)c(Cl)s2)ccc1Br
InChIInChI=1S/C11H7Br2ClFNS/c12-8-2-1-6(3-10(8)15)16-5-7-4-9(13)11(14)17-7/h1-4,16H,5H2
InChIKeyOTNBRDDBHCXYFX-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
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
4-bromo-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 65435486
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 102833403
4-bromo-3-fluoro-N-(furan-3-ylmethyl)aniline
CID 65435326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline (CID 102836173) is 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline is Fc1cc(NCc2cc(Br)c(Cl)s2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline?
The InChIKey is OTNBRDDBHCXYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2ClFNS/c12-8-2-1-6(3-10(8)15)16-5-7-4-9(13)11(14)17-7/h1-4,16H,5H2.
What are the key properties of 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline?
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline has a molecular weight of 399.51 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 102836173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).