N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

C14H19F3N2OS — CID 65379231

IUPACN-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESNCC(NCC1CCCO1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2OS/c15-14(16,17)21-12-5-3-10(4-6-12)13(8-18)19-9-11-2-1-7-20-11/h3-6,11,13,19H,1-2,7-9,18H2
InChIKeyRUINXKJGYOICOG-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.07
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine

N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (PubChem CID 65379231) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
PubChem CID65379231
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC NameN-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
SMILESNCC(NCC1CCCO1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2OS/c15-14(16,17)21-12-5-3-10(4-6-12)13(8-18)19-9-11-2-1-7-20-11/h3-6,11,13,19H,1-2,7-9,18H2
InChIKeyRUINXKJGYOICOG-UHFFFAOYSA-N
XLogP3.07
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethyl)phenyl]-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 115524394
N-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine
CID 55030218
1-(3-methylphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65376730
1-(3-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 65378177
2-(oxolan-2-ylmethylamino)-2-[4-(trifluoromethoxy)phenyl]ethanol
CID 61048775
2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)ethanol
CID 61050569
1-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 43309993
2-(4-cyclopropylphenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 79979937
2-(4-methoxyphenyl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61050567
1-(4-ethylphenyl)-N-(oxan-2-ylmethyl)propan-1-amine
CID 55013993
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61049580

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine (CID 65379231) is N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is NCC(NCC1CCCO1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
The InChIKey is RUINXKJGYOICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c15-14(16,17)21-12-5-3-10(4-6-12)13(8-18)19-9-11-2-1-7-20-11/h3-6,11,13,19H,1-2,7-9,18H2.
What are the key properties of N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine?
N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine has a molecular weight of 320.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 65379231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).