N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine

C12H18F5NS — CID 170384359

IUPACN-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine
SMILESCCCC(C)NCc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H18F5NS/c1-3-5-10(2)18-9-11-6-4-7-12(8-11)19(13,14,15,16)17/h4,6-8,10,18H,3,5,9H2,1-2H3
InChIKeyXRURGHOLRPFJOD-UHFFFAOYSA-N
MW303.34 g/mol
LogP5.62
Rot. Bonds6

About N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine

N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine (PubChem CID 170384359) has the molecular formula C12H18F5NS and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine.

Molecular Properties

Compound NameN-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine
PubChem CID170384359
Molecular FormulaC12H18F5NS
Molecular Weight303.34 g/mol
Exact Mass303.11
IUPAC NameN-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine
SMILESCCCC(C)NCc1cccc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H18F5NS/c1-3-5-10(2)18-9-11-6-4-7-12(8-11)19(13,14,15,16)17/h4,6-8,10,18H,3,5,9H2,1-2H3
InChIKeyXRURGHOLRPFJOD-UHFFFAOYSA-N
XLogP5.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.34
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
1-[3-(pentafluoro-λ6-sulfanyl)phenyl]propan-2-amine
CID 23643874
N-[(2,6-difluorophenyl)methyl]pentan-2-amine
CID 43177727
3-[(3-fluorophenyl)methylamino]butan-1-ol
CID 78997881
N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
CID 107887675
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
N-[[3-(trifluoromethoxy)phenyl]methyl]heptan-2-amine
CID 107104430
(2R)-N-benzylheptan-2-amine
CID 14923313
3-[(3-methylphenyl)methylamino]butan-1-ol
CID 78997783
[3-(pentafluoro-λ6-sulfanyl)phenyl]methanol
CID 66523452

Frequently Asked Questions

What is the IUPAC name of N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine?
The IUPAC name of N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine (CID 170384359) is N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine.
What is the SMILES notation for N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine?
The canonical SMILES for N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine is CCCC(C)NCc1cccc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine?
The InChIKey is XRURGHOLRPFJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F5NS/c1-3-5-10(2)18-9-11-6-4-7-12(8-11)19(13,14,15,16)17/h4,6-8,10,18H,3,5,9H2,1-2H3.
What are the key properties of N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine?
N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine has a molecular weight of 303.34 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine is sourced from PubChem (CID 170384359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).