N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine

C16H23F2NS — CID 63807884

IUPACN-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(SC2CCCCC2)c(F)c1
InChIInChI=1S/C16H23F2NS/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyJUVQQPQWPQGBAJ-UHFFFAOYSA-N
MW299.43 g/mol
LogP4.89
Rot. Bonds6

About N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine

N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine (PubChem CID 63807884) has the molecular formula C16H23F2NS and a molecular weight of 299.43 g/mol. Its IUPAC name is N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
PubChem CID63807884
Molecular FormulaC16H23F2NS
Molecular Weight299.43 g/mol
Exact Mass299.15
IUPAC NameN-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(SC2CCCCC2)c(F)c1
InChIInChI=1S/C16H23F2NS/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyJUVQQPQWPQGBAJ-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]cyclohexan-1-ol
CID 79882722
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
N-[[3-fluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-1-amine
CID 63808662
N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
CID 63076783
N-cyclopropyl-N-ethyl-2,6-difluoro-4-(propylaminomethyl)aniline
CID 55146589
N-[[3,5-difluoro-4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63804379
N-[[3,5-difluoro-4-(3-methylcyclohexyl)sulfanylphenyl]methyl]propan-2-amine
CID 63808831
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
N-[(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)methyl]propan-1-amine
CID 114619872
N-[(4-cyclopentylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63814069
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine (CID 63807884) is N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine is CCCNCc1cc(F)c(SC2CCCCC2)c(F)c1.
What is the InChIKey of N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine?
The InChIKey is JUVQQPQWPQGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NS/c1-2-8-19-11-12-9-14(17)16(15(18)10-12)20-13-6-4-3-5-7-13/h9-10,13,19H,2-8,11H2,1H3.
What are the key properties of N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine?
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine has a molecular weight of 299.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 63807884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).