1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine

C13H16ClF2NS — CID 123216144

IUPAC1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
SMILESCSc1ccc(Cl)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H16ClF2NS/c1-18-11-2-3-12(14)10(8-11)9-17-6-4-13(15,16)5-7-17/h2-3,8H,4-7,9H2,1H3
InChIKeyYDMKVECUHXAVIG-UHFFFAOYSA-N
MW291.79 g/mol
LogP4.29
Rot. Bonds3

About 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine

1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine (PubChem CID 123216144) has the molecular formula C13H16ClF2NS and a molecular weight of 291.79 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine.

Molecular Properties

Compound Name1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
PubChem CID123216144
Molecular FormulaC13H16ClF2NS
Molecular Weight291.79 g/mol
Exact Mass291.07
IUPAC Name1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
SMILESCSc1ccc(Cl)c(CN2CCC(F)(F)CC2)c1
InChIInChI=1S/C13H16ClF2NS/c1-18-11-2-3-12(14)10(8-11)9-17-6-4-13(15,16)5-7-17/h2-3,8H,4-7,9H2,1H3
InChIKeyYDMKVECUHXAVIG-UHFFFAOYSA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 102616110
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
4,4-difluoro-1-[(4-fluorophenyl)methyl]piperidine
CID 58243431
1-[(4-chlorophenyl)methyl]-4,4-difluoropiperidine
CID 165493052
N-[(2-chloro-5-methylsulfanylphenyl)methyl]hydroxylamine
CID 117292277
3-(2-chloro-5-methylsulfanylphenyl)propanal
CID 117306128
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941
1-[[2,4-bis(methylsulfanyl)phenyl]methyl]piperazine
CID 117424931
4-[(4,4-difluoropiperidin-1-yl)methyl]-N-methylaniline
CID 116991205
4-[(2-chloro-5-methylsulfanylphenyl)methyl]piperidine
CID 117393123
10-[(2-chloro-5-fluorophenyl)methyl]-6,10-diazaspiro[4.6]undecane
CID 102620775

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine?
The IUPAC name of 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine (CID 123216144) is 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine.
What is the SMILES notation for 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine?
The canonical SMILES for 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine is CSc1ccc(Cl)c(CN2CCC(F)(F)CC2)c1.
What is the InChIKey of 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine?
The InChIKey is YDMKVECUHXAVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NS/c1-18-11-2-3-12(14)10(8-11)9-17-6-4-13(15,16)5-7-17/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine?
1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine has a molecular weight of 291.79 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine is sourced from PubChem (CID 123216144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).