N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

C15H19F4NS — CID 107291699

IUPACN-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)c(F)c1)C1CCSC1
InChIInChI=1S/C15H19F4NS/c1-2-6-20-14(11-5-7-21-9-11)10-3-4-12(13(16)8-10)15(17,18)19/h3-4,8,11,14,20H,2,5-7,9H2,1H3
InChIKeyWJHGLQPLQVGKEF-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.64
Rot. Bonds5

About N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine

N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (PubChem CID 107291699) has the molecular formula C15H19F4NS and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
PubChem CID107291699
Molecular FormulaC15H19F4NS
Molecular Weight321.38 g/mol
Exact Mass321.12
IUPAC NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(C(F)(F)F)c(F)c1)C1CCSC1
InChIInChI=1S/C15H19F4NS/c1-2-6-20-14(11-5-7-21-9-11)10-3-4-12(13(16)8-10)15(17,18)19/h3-4,8,11,14,20H,2,5-7,9H2,1H3
InChIKeyWJHGLQPLQVGKEF-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[thiolan-3-yl-[3-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 105145863
N-[thiolan-3-yl-[4-(trifluoromethyl)-3-pyridinyl]methyl]propan-1-amine
CID 102709683
N-[(3-ethylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105171150
N-[(2,4-difluorophenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105143690
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105188104
N-[(3,4-difluorophenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65414607
3-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-N-propylbutan-1-amine
CID 107290731
N-[[4-fluoro-3-(trifluoromethyl)phenyl]-(2-methylcyclopropyl)methyl]propan-1-amine
CID 107289047
N-[(2-methylphenyl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105094654
N-[(3-fluoro-4-methoxyphenyl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 65413801
N-[cyclopropyl-(3-fluorophenyl)methyl]propan-1-amine
CID 60818901

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine (CID 107291699) is N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(C(F)(F)F)c(F)c1)C1CCSC1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
The InChIKey is WJHGLQPLQVGKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4NS/c1-2-6-20-14(11-5-7-21-9-11)10-3-4-12(13(16)8-10)15(17,18)19/h3-4,8,11,14,20H,2,5-7,9H2,1H3.
What are the key properties of N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine?
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine has a molecular weight of 321.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107291699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).