3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline

C11H16FNS — CID 64770636

IUPAC3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
SMILESCC(C)CSCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-8(2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3
InChIKeyLOJKWEDNNUDYMD-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.30
Rot. Bonds4

About 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline

3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline (PubChem CID 64770636) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
PubChem CID64770636
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
SMILESCC(C)CSCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-8(2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3
InChIKeyLOJKWEDNNUDYMD-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline?
The IUPAC name of 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline (CID 64770636) is 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline is CC(C)CSCc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline?
The InChIKey is LOJKWEDNNUDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-8(2)6-14-7-9-3-4-10(13)5-11(9)12/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline?
3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline has a molecular weight of 213.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline is sourced from PubChem (CID 64770636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).