1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

C14H18F4N2S — CID 115350832

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F4N2S/c1-20(12-2-3-21-8-12)13(7-19)9-4-10(14(16,17)18)6-11(15)5-9/h4-6,12-13H,2-3,7-8,19H2,1H3
InChIKeyVNUVJMAEWZEMEX-UHFFFAOYSA-N
MW322.37 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 115350832) has the molecular formula C14H18F4N2S and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID115350832
Molecular FormulaC14H18F4N2S
Molecular Weight322.37 g/mol
Exact Mass322.11
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H18F4N2S/c1-20(12-2-3-21-8-12)13(7-19)9-4-10(14(16,17)18)6-11(15)5-9/h4-6,12-13H,2-3,7-8,19H2,1H3
InChIKeyVNUVJMAEWZEMEX-UHFFFAOYSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114064022
N-[2-(dimethylamino)ethyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethane-1,2-diamine
CID 115350857
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-propylethane-1,2-diamine
CID 115350824
1-(2,5-dimethylthiophen-3-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 54977279
(S)-cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine
CID 131485190
1-(3-chloro-2-fluorophenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 114487766
cyclopropyl-[3-fluoro-5-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 138986249
1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 79982911
1-(3-bromofuran-2-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 106885592
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 66517668
1-(2,4-dimethoxyphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
CID 43296464
1-(3-chloro-5-fluorophenyl)-N-(4-ethylcyclohexyl)-N-methylethane-1,2-diamine
CID 114453323

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (CID 115350832) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is CN(C1CCSC1)C(CN)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is VNUVJMAEWZEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2S/c1-20(12-2-3-21-8-12)13(7-19)9-4-10(14(16,17)18)6-11(15)5-9/h4-6,12-13H,2-3,7-8,19H2,1H3.
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 322.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 115350832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).