4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline

C13H10BrF2NS — CID 43303356

IUPAC4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(F)ccc2Br)c(F)c1
InChIInChI=1S/C13H10BrF2NS/c14-11-3-1-9(15)5-8(11)7-18-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyVQTAVVSBHHUTML-UHFFFAOYSA-N
MW330.20 g/mol
LogP4.60
Rot. Bonds3

About 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline

4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303356) has the molecular formula C13H10BrF2NS and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303356
Molecular FormulaC13H10BrF2NS
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(F)ccc2Br)c(F)c1
InChIInChI=1S/C13H10BrF2NS/c14-11-3-1-9(15)5-8(11)7-18-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2
InChIKeyVQTAVVSBHHUTML-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-3-fluoroaniline
CID 43303490
3-bromo-4-[(5-bromo-2-fluorophenyl)methylsulfanyl]aniline
CID 82841027
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644
3-fluoro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43303385
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
3-bromo-4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 82841653
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline (CID 43303356) is 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2cc(F)ccc2Br)c(F)c1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is VQTAVVSBHHUTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NS/c14-11-3-1-9(15)5-8(11)7-18-13-4-2-10(17)6-12(13)16/h1-6H,7,17H2.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline?
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 330.20 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).