1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine

C14H21FN2S — CID 114122558

IUPAC1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCSC1CCC(Nc2cc(C)c(F)cc2N)C1
InChIInChI=1S/C14H21FN2S/c1-3-18-11-5-4-10(7-11)17-14-6-9(2)12(15)8-13(14)16/h6,8,10-11,17H,3-5,7,16H2,1-2H3
InChIKeyZGEWHAAJZMETGY-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.80
Rot. Bonds4

About 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine

1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine (PubChem CID 114122558) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
PubChem CID114122558
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
SMILESCCSC1CCC(Nc2cc(C)c(F)cc2N)C1
InChIInChI=1S/C14H21FN2S/c1-3-18-11-5-4-10(7-11)17-14-6-9(2)12(15)8-13(14)16/h6,8,10-11,17H,3-5,7,16H2,1-2H3
InChIKeyZGEWHAAJZMETGY-UHFFFAOYSA-N
XLogP3.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-cyclopentyl-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589776
4-fluoro-5-methyl-1-N-(thian-4-yl)benzene-1,2-diamine
CID 103590770
1-N-(3,3-dimethylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590811
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
1-N-(1-cyclopropylpyrrolidin-3-yl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590220
5-chloro-2-[(3-ethylsulfanylcyclopentyl)amino]benzonitrile
CID 103704814
4-fluoro-5-methyl-1-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 103590389
N-(3-ethylsulfanylcyclopentyl)-2,6-dimethylpyrimidin-4-amine
CID 113244238
4-fluoro-5-methyl-1-N-(2-methylsulfanylcyclopentyl)benzene-1,2-diamine
CID 114121281
4-fluoro-5-methoxy-1-N-(3-methylcyclopentyl)benzene-1,2-diamine
CID 114543148
4-fluoro-5-methyl-1-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,2-diamine
CID 103590549
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine (CID 114122558) is 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine is CCSC1CCC(Nc2cc(C)c(F)cc2N)C1.
What is the InChIKey of 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
The InChIKey is ZGEWHAAJZMETGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-3-18-11-5-4-10(7-11)17-14-6-9(2)12(15)8-13(14)16/h6,8,10-11,17H,3-5,7,16H2,1-2H3.
What are the key properties of 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine?
1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine has a molecular weight of 268.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-ethylsulfanylcyclopentyl)-4-fluoro-5-methylbenzene-1,2-diamine is sourced from PubChem (CID 114122558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).