2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline

C16H19FN2S — CID 11224454

IUPAC2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CNCCF)c(N)c1
InChIInChI=1S/C16H19FN2S/c1-12-6-7-16(14(18)10-12)20-15-5-3-2-4-13(15)11-19-9-8-17/h2-7,10,19H,8-9,11,18H2,1H3
InChIKeyOGVZXKWRLUGGKA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline

2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline (PubChem CID 11224454) has the molecular formula C16H19FN2S and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline
PubChem CID11224454
Molecular FormulaC16H19FN2S
Molecular Weight290.41 g/mol
Exact Mass290.13
IUPAC Name2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CNCCF)c(N)c1
InChIInChI=1S/C16H19FN2S/c1-12-6-7-16(14(18)10-12)20-15-5-3-2-4-13(15)11-19-9-8-17/h2-7,10,19H,8-9,11,18H2,1H3
InChIKeyOGVZXKWRLUGGKA-UHFFFAOYSA-N
XLogP3.79
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The IUPAC name of 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline (CID 11224454) is 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline.
What is the SMILES notation for 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The canonical SMILES for 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline is Cc1ccc(Sc2ccccc2CNCCF)c(N)c1.
What is the InChIKey of 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The InChIKey is OGVZXKWRLUGGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2S/c1-12-6-7-16(14(18)10-12)20-15-5-3-2-4-13(15)11-19-9-8-17/h2-7,10,19H,8-9,11,18H2,1H3.
What are the key properties of 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline has a molecular weight of 290.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluoroethylamino)methyl]phenyl]sulfanyl-5-methylaniline is sourced from PubChem (CID 11224454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).