N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine

C14H28F2N2S — CID 155347248

IUPACN-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine
SMILESC=NC(C)CCCCNCCCSCCCC(F)F
InChIInChI=1S/C14H28F2N2S/c1-13(17-2)7-3-4-9-18-10-6-12-19-11-5-8-14(15)16/h13-14,18H,2-12H2,1H3
InChIKeyKEMHJHAJVDWCCQ-UHFFFAOYSA-N
MW294.45 g/mol
LogP4.00
Rot. Bonds14

About N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine

N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine (PubChem CID 155347248) has the molecular formula C14H28F2N2S and a molecular weight of 294.45 g/mol. Its IUPAC name is N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine.

Molecular Properties

Compound NameN-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine
PubChem CID155347248
Molecular FormulaC14H28F2N2S
Molecular Weight294.45 g/mol
Exact Mass294.19
IUPAC NameN-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine
SMILESC=NC(C)CCCCNCCCSCCCC(F)F
InChIInChI=1S/C14H28F2N2S/c1-13(17-2)7-3-4-9-18-10-6-12-19-11-5-8-14(15)16/h13-14,18H,2-12H2,1H3
InChIKeyKEMHJHAJVDWCCQ-UHFFFAOYSA-N
XLogP4.00
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine?
The IUPAC name of N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine (CID 155347248) is N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine.
What is the SMILES notation for N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine?
The canonical SMILES for N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine is C=NC(C)CCCCNCCCSCCCC(F)F.
What is the InChIKey of N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine?
The InChIKey is KEMHJHAJVDWCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F2N2S/c1-13(17-2)7-3-4-9-18-10-6-12-19-11-5-8-14(15)16/h13-14,18H,2-12H2,1H3.
What are the key properties of N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine?
N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine has a molecular weight of 294.45 g/mol, XLogP of 4.00, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluorobutylsulfanyl)propyl]-5-(methylideneamino)hexan-1-amine is sourced from PubChem (CID 155347248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).