2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine

C15H22F3NS — CID 70607325

IUPAC2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine
SMILESCCCCCC(CN)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H22F3NS/c1-2-3-4-6-13(11-19)9-12-7-5-8-14(10-12)20-15(16,17)18/h5,7-8,10,13H,2-4,6,9,11,19H2,1H3
InChIKeyOHKBIQQOYWLRIC-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.00
Rot. Bonds8

About 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine

2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine (PubChem CID 70607325) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound Name2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine
PubChem CID70607325
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine
SMILESCCCCCC(CN)Cc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H22F3NS/c1-2-3-4-6-13(11-19)9-12-7-5-8-14(10-12)20-15(16,17)18/h5,7-8,10,13H,2-4,6,9,11,19H2,1H3
InChIKeyOHKBIQQOYWLRIC-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 55.00
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-[(3-fluorophenyl)methyl]octan-1-amine
CID 62529193
2-[(3-bromophenyl)methyl]heptan-1-amine
CID 63495988
2-[(4-methylphenyl)methyl]heptan-1-amine
CID 62503996
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
1-[2-(chloromethyl)dodecyl]-3-fluorobenzene
CID 66050539
1-(2-butylheptyl)-3-methylbenzene
CID 91430281
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
1-nonadecyl-3-[2-[2-(3-nonadecylphenyl)ethyl]tricosyl]benzene
CID 173180979
1-(3-fluorophenyl)nonan-2-amine
CID 63417129
2-benzyltetradecylbenzene
CID 22920205
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine?
The IUPAC name of 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine (CID 70607325) is 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine.
What is the SMILES notation for 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine?
The canonical SMILES for 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine is CCCCCC(CN)Cc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine?
The InChIKey is OHKBIQQOYWLRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-2-3-4-6-13(11-19)9-12-7-5-8-14(10-12)20-15(16,17)18/h5,7-8,10,13H,2-4,6,9,11,19H2,1H3.
What are the key properties of 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine?
2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethylsulfanyl)phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 70607325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).