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

C11H8BrClFNS — CID 104775781

IUPAC3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Cl)cs2)cc1Br
InChIInChI=1S/C11H8BrClFNS/c12-10-4-8(1-2-11(10)14)15-5-9-3-7(13)6-16-9/h1-4,6,15H,5H2
InChIKeyINJYODSNHLUFBD-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.92
Rot. Bonds3

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

3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline (PubChem CID 104775781) has the molecular formula C11H8BrClFNS and a molecular weight of 320.61 g/mol. Its IUPAC name is 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
PubChem CID104775781
Molecular FormulaC11H8BrClFNS
Molecular Weight320.61 g/mol
Exact Mass318.92
IUPAC Name3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2cc(Cl)cs2)cc1Br
InChIInChI=1S/C11H8BrClFNS/c12-10-4-8(1-2-11(10)14)15-5-9-3-7(13)6-16-9/h1-4,6,15H,5H2
InChIKeyINJYODSNHLUFBD-UHFFFAOYSA-N
XLogP4.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 79420119
4-bromo-N-[(4-chlorothiophen-2-yl)methyl]-3-methoxyaniline
CID 82857510
4-N-[(4-chlorothiophen-2-yl)methyl]benzene-1,4-diamine
CID 22486438
N-[(4-chlorothiophen-2-yl)methyl]-2,6-difluoroaniline
CID 79420302
N-[(4-chlorothiophen-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 79419517
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
2-[4-[(4-chlorothiophen-2-yl)methylamino]phenyl]ethanol
CID 79419830
4-[(4-chlorothiophen-2-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 79427933
3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115688112
6-[(4-chlorothiophen-2-yl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 79419720
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline (CID 104775781) is 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline is Fc1ccc(NCc2cc(Cl)cs2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
The InChIKey is INJYODSNHLUFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFNS/c12-10-4-8(1-2-11(10)14)15-5-9-3-7(13)6-16-9/h1-4,6,15H,5H2.
What are the key properties of 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline?
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline has a molecular weight of 320.61 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104775781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).