N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine

C15H30F3NS — CID 166765005

IUPACN-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNSCCC(F)(F)F
InChIInChI=1S/C15H30F3NS/c1-2-3-4-5-6-7-8-9-10-11-13-19-20-14-12-15(16,17)18/h19H,2-14H2,1H3
InChIKeyMIWUZGUSDMMANE-UHFFFAOYSA-N
MW313.47 g/mol
LogP6.10
Rot. Bonds14

About N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine

N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine (PubChem CID 166765005) has the molecular formula C15H30F3NS and a molecular weight of 313.47 g/mol. Its IUPAC name is N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine.

Molecular Properties

Compound NameN-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine
PubChem CID166765005
Molecular FormulaC15H30F3NS
Molecular Weight313.47 g/mol
Exact Mass313.21
IUPAC NameN-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNSCCC(F)(F)F
InChIInChI=1S/C15H30F3NS/c1-2-3-4-5-6-7-8-9-10-11-13-19-20-14-12-15(16,17)18/h19H,2-14H2,1H3
InChIKeyMIWUZGUSDMMANE-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.47
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propylsulfanylnonan-1-amine
CID 150399571
N-(trifluoromethylsulfanyl)hexan-1-amine
CID 129294821
N-(trifluoromethylsulfanyl)octan-1-amine
CID 129294889
1,1,1-trifluorohexadecane
CID 15685316
N-methylsulfanylhexan-1-amine
CID 88734543
N-(2,2,2-trifluoroethoxy)dodecan-1-amine
CID 82721644
6,6,6-trifluoro-N-hexylhexan-2-amine
CID 116534124
N-(trifluoromethyl)hexadecan-1-amine
CID 158402254
1,1,1,7,7-pentafluoroheptadecane
CID 54180623
N-hydroxysulfanylhexan-1-amine
CID 89110477
6,6,6-trifluorohexylsulfanyl hexanoate
CID 162541325
N-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 82711441

Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine?
The IUPAC name of N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine (CID 166765005) is N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine.
What is the SMILES notation for N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine?
The canonical SMILES for N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine is CCCCCCCCCCCCNSCCC(F)(F)F.
What is the InChIKey of N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine?
The InChIKey is MIWUZGUSDMMANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3NS/c1-2-3-4-5-6-7-8-9-10-11-13-19-20-14-12-15(16,17)18/h19H,2-14H2,1H3.
What are the key properties of N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine?
N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine is sourced from PubChem (CID 166765005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).