2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol

C13H17F2NOS — CID 113251438

IUPAC2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
SMILESCSC1CCC(NCc2cc(F)c(O)c(F)c2)C1
InChIInChI=1S/C13H17F2NOS/c1-18-10-3-2-9(6-10)16-7-8-4-11(14)13(17)12(15)5-8/h4-5,9-10,16-17H,2-3,6-7H2,1H3
InChIKeyFRMQFWKAYPBFKG-UHFFFAOYSA-N
MW273.35 g/mol
LogP3.04
Rot. Bonds4

About 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol

2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol (PubChem CID 113251438) has the molecular formula C13H17F2NOS and a molecular weight of 273.35 g/mol. Its IUPAC name is 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
PubChem CID113251438
Molecular FormulaC13H17F2NOS
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
SMILESCSC1CCC(NCc2cc(F)c(O)c(F)c2)C1
InChIInChI=1S/C13H17F2NOS/c1-18-10-3-2-9(6-10)16-7-8-4-11(14)13(17)12(15)5-8/h4-5,9-10,16-17H,2-3,6-7H2,1H3
InChIKeyFRMQFWKAYPBFKG-UHFFFAOYSA-N
XLogP3.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-4-[[(3-methylsulfanylcyclohexyl)amino]methyl]phenol
CID 103735291
4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol
CID 103953607
2,6-difluoro-4-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 79831119
N-[(4-tert-butylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701416
N-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474
3-methylsulfanyl-N-(thiophen-3-ylmethyl)cyclopentan-1-amine
CID 115656335
N-[(3,4-difluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702377
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 113237893
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
N-[(4-chloro-2-methylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 104854276
N-[(6-chloro-3-pyridinyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 115683740
4-[(cyclopropylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63051609

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol (CID 113251438) is 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol is CSC1CCC(NCc2cc(F)c(O)c(F)c2)C1.
What is the InChIKey of 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol?
The InChIKey is FRMQFWKAYPBFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NOS/c1-18-10-3-2-9(6-10)16-7-8-4-11(14)13(17)12(15)5-8/h4-5,9-10,16-17H,2-3,6-7H2,1H3.
What are the key properties of 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol?
2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol has a molecular weight of 273.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]phenol is sourced from PubChem (CID 113251438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).