N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine

C14H20F3NS — CID 115518617

IUPACN-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-2-8-18-11-12-5-3-6-13(10-12)19-9-4-7-14(15,16)17/h3,5-6,10,18H,2,4,7-9,11H2,1H3
InChIKeyDVYTYQBGHCRELG-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.62
Rot. Bonds8

About N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 115518617) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID115518617
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC NameN-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NS/c1-2-8-18-11-12-5-3-6-13(10-12)19-9-4-7-14(15,16)17/h3,5-6,10,18H,2,4,7-9,11H2,1H3
InChIKeyDVYTYQBGHCRELG-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.62
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

N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144
2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine (CID 115518617) is N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCCCC(F)(F)F)c1.
What is the InChIKey of N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is DVYTYQBGHCRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-2-8-18-11-12-5-3-6-13(10-12)19-9-4-7-14(15,16)17/h3,5-6,10,18H,2,4,7-9,11H2,1H3.
What are the key properties of N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).