5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline

C15H16ClFN2S — CID 10403162

IUPAC5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline
SMILESCN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
InChIInChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3
InChIKeyUSYMRZQDAPXSPI-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.27
Rot. Bonds4

About 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline

5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline (PubChem CID 10403162) has the molecular formula C15H16ClFN2S and a molecular weight of 310.83 g/mol. Its IUPAC name is 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline
PubChem CID10403162
Molecular FormulaC15H16ClFN2S
Molecular Weight310.83 g/mol
Exact Mass310.07
IUPAC Name5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline
SMILESCN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N
InChIInChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3
InChIKeyUSYMRZQDAPXSPI-UHFFFAOYSA-N
XLogP4.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline?
The IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline (CID 10403162) is 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline is CN(C)Cc1ccccc1Sc1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline?
The InChIKey is USYMRZQDAPXSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2S/c1-19(2)9-10-5-3-4-6-14(10)20-15-8-12(17)11(16)7-13(15)18/h3-8H,9,18H2,1-2H3.
What are the key properties of 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline?
5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline has a molecular weight of 310.83 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoroaniline is sourced from PubChem (CID 10403162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).