N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

C18H28FNS — CID 107128784

IUPACN-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1CCCCC1)c1ccc(C)c(F)c1
InChIInChI=1S/C18H28FNS/c1-3-11-20-18(13-21-16-7-5-4-6-8-16)15-10-9-14(2)17(19)12-15/h9-10,12,16,18,20H,3-8,11,13H2,1-2H3
InChIKeyIBXRLQYVNBUUQU-UHFFFAOYSA-N
MW309.49 g/mol
LogP5.24
Rot. Bonds7

About N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine

N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (PubChem CID 107128784) has the molecular formula C18H28FNS and a molecular weight of 309.49 g/mol. Its IUPAC name is N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
PubChem CID107128784
Molecular FormulaC18H28FNS
Molecular Weight309.49 g/mol
Exact Mass309.19
IUPAC NameN-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC1CCCCC1)c1ccc(C)c(F)c1
InChIInChI=1S/C18H28FNS/c1-3-11-20-18(13-21-16-7-5-4-6-8-16)15-10-9-14(2)17(19)12-15/h9-10,12,16,18,20H,3-8,11,13H2,1-2H3
InChIKeyIBXRLQYVNBUUQU-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexylsulfanyl-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 64634423
N-[2-cyclopentylsulfanyl-1-(4-propylphenyl)ethyl]propan-1-amine
CID 64628015
N-[2-cyclohexylsulfanyl-1-(2,3-difluorophenyl)ethyl]propan-1-amine
CID 65144595
N-[2-cyclopentylsulfanyl-1-(2,3,4-trifluorophenyl)ethyl]propan-1-amine
CID 65140573
N-[2-cyclohexylsulfanyl-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 65144498
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
N-[2-(3-methylcyclohexyl)sulfanyl-1-(4-methylphenyl)ethyl]propan-1-amine
CID 64633385
2-cyclohexylsulfanyl-1-(2,5-difluorophenyl)-N-ethylethanamine
CID 65144633
1-(3-fluoro-4-methylphenyl)-2-methyl-3-methylsulfanyl-N-propylpropan-1-amine
CID 114222098
N-[1-(cycloocten-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
CID 106653177
2-cyclopentylsulfanyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylethanamine
CID 107288991
N-[2-cyclohexyl-1-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 43493979

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine (CID 107128784) is N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is CCCNC(CSC1CCCCC1)c1ccc(C)c(F)c1.
What is the InChIKey of N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is IBXRLQYVNBUUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNS/c1-3-11-20-18(13-21-16-7-5-4-6-8-16)15-10-9-14(2)17(19)12-15/h9-10,12,16,18,20H,3-8,11,13H2,1-2H3.
What are the key properties of N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine?
N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 309.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexylsulfanyl-1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107128784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).