3-fluoro-4-(3-methylbutylsulfanyl)aniline

C11H16FNS — CID 43303733

IUPAC3-fluoro-4-(3-methylbutylsulfanyl)aniline
SMILESCC(C)CCSc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyGJEGCCBTXHGHGM-UHFFFAOYSA-N
MW213.32 g/mol
LogP3.55
Rot. Bonds4

About 3-fluoro-4-(3-methylbutylsulfanyl)aniline

3-fluoro-4-(3-methylbutylsulfanyl)aniline (PubChem CID 43303733) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylbutylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methylbutylsulfanyl)aniline
PubChem CID43303733
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name3-fluoro-4-(3-methylbutylsulfanyl)aniline
SMILESCC(C)CCSc1ccc(N)cc1F
InChIInChI=1S/C11H16FNS/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyGJEGCCBTXHGHGM-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956362
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
4-(3,3-diethoxypropylsulfanyl)-3-fluoroaniline
CID 81093940
4-[2-(dimethylamino)ethylsulfanyl]-3-fluoroaniline
CID 43303811
3-fluoro-4-pentylsulfanylaniline
CID 43303727
3-fluoro-4-(methoxymethylsulfanyl)aniline
CID 65364452
3-(4-amino-2-fluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 66103511
3-fluoro-4-(3-methoxy-3-methylbutyl)sulfanylaniline
CID 103033986
3-(4-amino-2-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 60962249
3-methyl-4-(4-methylpentylsulfanyl)aniline
CID 83158770
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
2-(4-amino-2-fluorophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 43303746

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylbutylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(3-methylbutylsulfanyl)aniline (CID 43303733) is 3-fluoro-4-(3-methylbutylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methylbutylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methylbutylsulfanyl)aniline is CC(C)CCSc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methylbutylsulfanyl)aniline?
The InChIKey is GJEGCCBTXHGHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNS/c1-8(2)5-6-14-11-4-3-9(13)7-10(11)12/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 3-fluoro-4-(3-methylbutylsulfanyl)aniline?
3-fluoro-4-(3-methylbutylsulfanyl)aniline has a molecular weight of 213.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylbutylsulfanyl)aniline is sourced from PubChem (CID 43303733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).