N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine

C9H18F3NS — CID 116616635

IUPACN-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine
SMILESCCCC(CCCSC(F)(F)F)NC
InChIInChI=1S/C9H18F3NS/c1-3-5-8(13-2)6-4-7-14-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyPNRIBMUZLVHISJ-UHFFFAOYSA-N
MW229.31 g/mol
LogP3.41
Rot. Bonds7

About N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine

N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine (PubChem CID 116616635) has the molecular formula C9H18F3NS and a molecular weight of 229.31 g/mol. Its IUPAC name is N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine.

Molecular Properties

Compound NameN-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine
PubChem CID116616635
Molecular FormulaC9H18F3NS
Molecular Weight229.31 g/mol
Exact Mass229.11
IUPAC NameN-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine
SMILESCCCC(CCCSC(F)(F)F)NC
InChIInChI=1S/C9H18F3NS/c1-3-5-8(13-2)6-4-7-14-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyPNRIBMUZLVHISJ-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.41
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-methylundecan-4-amine
CID 60996531
4-chloro-1-(trifluoromethylsulfanyl)pentane
CID 116617359
N-ethyl-2,2-dimethyl-6-(trifluoromethylsulfanyl)hexan-3-amine
CID 116616639
2-methyl-N-(2-methylpropyl)-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116627253
8-methoxy-N,8-dimethylnonan-4-amine
CID 103034544
N-methylheptadecan-9-amine;hydrochloride
CID 175813537
N-methyl-1-pentylsulfanylpentan-2-amine
CID 107763052
8,8,8-trifluorooctan-4-ylhydrazine
CID 105202106
3-(bromomethyl)-1-(trifluoromethylsulfanyl)hexane
CID 116627967
5-(methylamino)octanoic acid
CID 116953071
6-(trifluoromethylsulfanyl)hexan-2-amine
CID 116627201
N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine?
The IUPAC name of N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine (CID 116616635) is N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine.
What is the SMILES notation for N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine?
The canonical SMILES for N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine is CCCC(CCCSC(F)(F)F)NC.
What is the InChIKey of N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine?
The InChIKey is PNRIBMUZLVHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NS/c1-3-5-8(13-2)6-4-7-14-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine?
N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine has a molecular weight of 229.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(trifluoromethylsulfanyl)heptan-4-amine is sourced from PubChem (CID 116616635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).