4-[3-(3-fluorophenyl)sulfanylpropyl]aniline

C15H16FNS — CID 113384450

IUPAC4-[3-(3-fluorophenyl)sulfanylpropyl]aniline
SMILESNc1ccc(CCCSc2cccc(F)c2)cc1
InChIInChI=1S/C15H16FNS/c16-13-4-1-5-15(11-13)18-10-2-3-12-6-8-14(17)9-7-12/h1,4-9,11H,2-3,10,17H2
InChIKeyHQCQWDMVKVPTKO-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.13
Rot. Bonds5

About 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline

4-[3-(3-fluorophenyl)sulfanylpropyl]aniline (PubChem CID 113384450) has the molecular formula C15H16FNS and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline.

Molecular Properties

Compound Name4-[3-(3-fluorophenyl)sulfanylpropyl]aniline
PubChem CID113384450
Molecular FormulaC15H16FNS
Molecular Weight261.37 g/mol
Exact Mass261.10
IUPAC Name4-[3-(3-fluorophenyl)sulfanylpropyl]aniline
SMILESNc1ccc(CCCSc2cccc(F)c2)cc1
InChIInChI=1S/C15H16FNS/c16-13-4-1-5-15(11-13)18-10-2-3-12-6-8-14(17)9-7-12/h1,4-9,11H,2-3,10,17H2
InChIKeyHQCQWDMVKVPTKO-UHFFFAOYSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)sulfanylpropan-1-amine
CID 70244905
4-[3-(3-fluorophenoxy)propyl]aniline
CID 113384386
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
4-[3-(2-bromophenyl)sulfanylpropyl]aniline
CID 113384419
1-[2-(3-fluorophenyl)sulfanylethyl]cyclopropan-1-amine
CID 84781889
N-[3-(4-aminophenyl)propyl]-3-fluorobenzamide
CID 39371536
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
2-methyl-4-(3-phenylpropylsulfanyl)aniline
CID 79148456
4-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243241
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline?
The IUPAC name of 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline (CID 113384450) is 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline.
What is the SMILES notation for 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline?
The canonical SMILES for 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline is Nc1ccc(CCCSc2cccc(F)c2)cc1.
What is the InChIKey of 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline?
The InChIKey is HQCQWDMVKVPTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNS/c16-13-4-1-5-15(11-13)18-10-2-3-12-6-8-14(17)9-7-12/h1,4-9,11H,2-3,10,17H2.
What are the key properties of 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline?
4-[3-(3-fluorophenyl)sulfanylpropyl]aniline has a molecular weight of 261.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluorophenyl)sulfanylpropyl]aniline is sourced from PubChem (CID 113384450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).