4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine

C11H15ClFNS — CID 114849731

IUPAC4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNS/c1-8(14)4-5-15-7-9-2-3-10(12)6-11(9)13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyYGSOJGQFHZESIT-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.45
Rot. Bonds5

About 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine

4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine (PubChem CID 114849731) has the molecular formula C11H15ClFNS and a molecular weight of 247.77 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
PubChem CID114849731
Molecular FormulaC11H15ClFNS
Molecular Weight247.77 g/mol
Exact Mass247.06
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc(Cl)cc1F
InChIInChI=1S/C11H15ClFNS/c1-8(14)4-5-15-7-9-2-3-10(12)6-11(9)13/h2-3,6,8H,4-5,7,14H2,1H3
InChIKeyYGSOJGQFHZESIT-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66233280
4-[(5-bromo-2-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66234398
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 114849741
4-[(3-bromo-4-fluorophenyl)methylsulfanyl]butan-2-amine
CID 66232791
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 99824628
1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
CID 114852759
4-[(2-chloro-7-methylquinolin-3-yl)methylsulfanyl]butan-2-amine
CID 66232112
(2S)-4-(2,5-dichlorophenyl)butan-2-amine
CID 95375914
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
CID 65317915

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine (CID 114849731) is 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1ccc(Cl)cc1F.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine?
The InChIKey is YGSOJGQFHZESIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNS/c1-8(14)4-5-15-7-9-2-3-10(12)6-11(9)13/h2-3,6,8H,4-5,7,14H2,1H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine?
4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine has a molecular weight of 247.77 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 114849731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).