2-fluoro-N-(3-methylsulfanylpropyl)aniline

C10H14FNS — CID 28616589

IUPAC2-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccccc1F
InChIInChI=1S/C10H14FNS/c1-13-8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyWOCKJNBIGYFPHU-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.99
Rot. Bonds5

About 2-fluoro-N-(3-methylsulfanylpropyl)aniline

2-fluoro-N-(3-methylsulfanylpropyl)aniline (PubChem CID 28616589) has the molecular formula C10H14FNS and a molecular weight of 199.29 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methylsulfanylpropyl)aniline
PubChem CID28616589
Molecular FormulaC10H14FNS
Molecular Weight199.29 g/mol
Exact Mass199.08
IUPAC Name2-fluoro-N-(3-methylsulfanylpropyl)aniline
SMILESCSCCCNc1ccccc1F
InChIInChI=1S/C10H14FNS/c1-13-8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKeyWOCKJNBIGYFPHU-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.99
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

2-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981409
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 107597873
2-fluoro-N-(3-methylsulfanylpropyl)-4-(trifluoromethylsulfanyl)aniline
CID 71188207
N-(3-methylsulfanylpropyl)-2-piperidin-1-ylaniline
CID 28547630
5-(2-fluoroanilino)pentan-1-ol
CID 62227332
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
N-[2-(2-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28614584
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82818042

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)aniline (CID 28616589) is 2-fluoro-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-fluoro-N-(3-methylsulfanylpropyl)aniline is CSCCCNc1ccccc1F.
What is the InChIKey of 2-fluoro-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is WOCKJNBIGYFPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNS/c1-13-8-4-7-12-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3.
What are the key properties of 2-fluoro-N-(3-methylsulfanylpropyl)aniline?
2-fluoro-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 199.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 28616589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).