3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline

C12H14BrF2NS — CID 114224160

IUPAC3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline
SMILESNc1ccc(SCC2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF2NS/c13-10-5-9(16)1-2-11(10)17-7-8-3-4-12(14,15)6-8/h1-2,5,8H,3-4,6-7,16H2
InChIKeyAILQEBXOIQPDDO-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.56
Rot. Bonds3

About 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline

3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline (PubChem CID 114224160) has the molecular formula C12H14BrF2NS and a molecular weight of 322.22 g/mol. Its IUPAC name is 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline
PubChem CID114224160
Molecular FormulaC12H14BrF2NS
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline
SMILESNc1ccc(SCC2CCC(F)(F)C2)c(Br)c1
InChIInChI=1S/C12H14BrF2NS/c13-10-5-9(16)1-2-11(10)17-7-8-3-4-12(14,15)6-8/h1-2,5,8H,3-4,6-7,16H2
InChIKeyAILQEBXOIQPDDO-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.56
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

3-bromo-4-(pyrrolidin-2-ylmethylsulfanyl)aniline
CID 82840688
3-bromo-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820462
4-(1-adamantylmethylsulfanyl)-3-bromoaniline
CID 82838899
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
2-[(3,3-difluorocyclohexyl)methylsulfanyl]phenol
CID 114224994
[1-(3-bromo-4-fluorophenyl)-2-(3,3-difluorocyclopentyl)ethyl]hydrazine
CID 114225992
3-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)aniline
CID 82841024
4-[(3,3-difluorocyclopentyl)methoxy]-3-methoxyaniline
CID 114223611
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
CID 82841438
5-[[(1R)-3,3-difluorocyclopentyl]methylsulfanyl]-1H-1,2,4-triazole
CID 129349300
[1-(2,5-dibromophenyl)-2-(3,3-difluorocyclopentyl)ethyl]hydrazine
CID 114226017

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline (CID 114224160) is 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline is Nc1ccc(SCC2CCC(F)(F)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline?
The InChIKey is AILQEBXOIQPDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NS/c13-10-5-9(16)1-2-11(10)17-7-8-3-4-12(14,15)6-8/h1-2,5,8H,3-4,6-7,16H2.
What are the key properties of 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline?
3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline has a molecular weight of 322.22 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3,3-difluorocyclopentyl)methylsulfanyl]aniline is sourced from PubChem (CID 114224160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).