N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline

C11H7BrClF2NS — CID 83081174

IUPACN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C11H7BrClF2NS/c12-10-1-6(5-17-10)4-16-11-8(13)2-7(14)3-9(11)15/h1-3,5,16H,4H2
InChIKeyCWSPEXXRNXMCTN-UHFFFAOYSA-N
MW338.60 g/mol
LogP5.05
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline

N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline (PubChem CID 83081174) has the molecular formula C11H7BrClF2NS and a molecular weight of 338.60 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline
PubChem CID83081174
Molecular FormulaC11H7BrClF2NS
Molecular Weight338.60 g/mol
Exact Mass336.91
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline
SMILESFc1cc(F)c(NCc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C11H7BrClF2NS/c12-10-1-6(5-17-10)4-16-11-8(13)2-7(14)3-9(11)15/h1-3,5,16H,4H2
InChIKeyCWSPEXXRNXMCTN-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(3-chlorothiophen-2-yl)methyl]-4,6-difluoroaniline
CID 112749366
4-[(2-chloro-4,6-difluoroanilino)methyl]-2,6-difluorophenol
CID 83081403
N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
CID 79054546
N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline
CID 62809151
2-chloro-4-[(2-chloro-4,6-difluoroanilino)methyl]phenol
CID 83081707
2-bromo-6-chloro-N-[(3,5-difluorophenyl)methyl]-4-fluoroaniline
CID 107610048
2-chloro-4,6-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 83081963
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloro-4,6-difluoroaniline
CID 106263674
2-chloro-4,6-difluoro-N-[(4-nitrophenyl)methyl]aniline
CID 82890271
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
2-chloro-4,6-difluoro-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104822073
N'-(2-chloro-4,6-difluorophenyl)ethane-1,2-diamine
CID 130589041

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline (CID 83081174) is N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline is Fc1cc(F)c(NCc2csc(Br)c2)c(Cl)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline?
The InChIKey is CWSPEXXRNXMCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClF2NS/c12-10-1-6(5-17-10)4-16-11-8(13)2-7(14)3-9(11)15/h1-3,5,16H,4H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline?
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline has a molecular weight of 338.60 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2-chloro-4,6-difluoroaniline is sourced from PubChem (CID 83081174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).