N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine

C13H15BrF3NOS — CID 107342553

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
SMILESFC(F)(F)Oc1ccc(CNCC2CCSC2)cc1Br
InChIInChI=1S/C13H15BrF3NOS/c14-11-5-9(1-2-12(11)19-13(15,16)17)6-18-7-10-3-4-20-8-10/h1-2,5,10,18H,3-4,6-8H2
InChIKeyGLCANWFANJTPNF-UHFFFAOYSA-N
MW370.23 g/mol
LogP4.19
Rot. Bonds5

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107342553) has the molecular formula C13H15BrF3NOS and a molecular weight of 370.23 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107342553
Molecular FormulaC13H15BrF3NOS
Molecular Weight370.23 g/mol
Exact Mass369.00
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
SMILESFC(F)(F)Oc1ccc(CNCC2CCSC2)cc1Br
InChIInChI=1S/C13H15BrF3NOS/c14-11-5-9(1-2-12(11)19-13(15,16)17)6-18-7-10-3-4-20-8-10/h1-2,5,10,18H,3-4,6-8H2
InChIKeyGLCANWFANJTPNF-UHFFFAOYSA-N
XLogP4.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
CID 107342517
N-[(4-bromo-3-chlorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107302810
N-[(4-bromophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131239
5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 107342374
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[(3-bromo-4-methylphenyl)methyl]-1-(thian-4-yl)methanamine
CID 113344536
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
2-chloro-4-[(thiolan-3-ylmethylamino)methyl]phenol
CID 107295304

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine (CID 107342553) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine is FC(F)(F)Oc1ccc(CNCC2CCSC2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is GLCANWFANJTPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NOS/c14-11-5-9(1-2-12(11)19-13(15,16)17)6-18-7-10-3-4-20-8-10/h1-2,5,10,18H,3-4,6-8H2.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 370.23 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107342553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).