N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine

C13H15BrF3NOS — CID 107342517

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
SMILESFC(F)(F)Oc1ccc(CNC2CCCSC2)cc1Br
InChIInChI=1S/C13H15BrF3NOS/c14-11-6-9(3-4-12(11)19-13(15,16)17)7-18-10-2-1-5-20-8-10/h3-4,6,10,18H,1-2,5,7-8H2
InChIKeyOXJCVYMYSFYRCB-UHFFFAOYSA-N
MW370.23 g/mol
LogP4.33
Rot. Bonds4

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine (PubChem CID 107342517) 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]thian-3-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
PubChem CID107342517
Molecular FormulaC13H15BrF3NOS
Molecular Weight370.23 g/mol
Exact Mass369.00
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine
SMILESFC(F)(F)Oc1ccc(CNC2CCCSC2)cc1Br
InChIInChI=1S/C13H15BrF3NOS/c14-11-6-9(3-4-12(11)19-13(15,16)17)7-18-10-2-1-5-20-8-10/h3-4,6,10,18H,1-2,5,7-8H2
InChIKeyOXJCVYMYSFYRCB-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
N-[(4-bromo-3-methylphenyl)methyl]thian-3-amine
CID 115676145
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylcyclopentan-1-amine
CID 107342348
N-[[4-(trifluoromethyl)phenyl]methyl]thian-3-amine
CID 62880283
N-[(3-ethoxy-4-methoxyphenyl)methyl]thian-3-amine
CID 115676100
N-(2,3-dihydro-1H-inden-5-ylmethyl)thian-3-amine
CID 113250129
4-[(thian-3-ylamino)methyl]benzene-1,2-diol
CID 115869231
N-[(4-methoxy-3-nitrophenyl)methyl]thian-3-amine
CID 115676048
N-[[4-(difluoromethyl)phenyl]methyl]thian-3-amine
CID 104773477
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine (CID 107342517) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine is FC(F)(F)Oc1ccc(CNC2CCCSC2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine?
The InChIKey is OXJCVYMYSFYRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NOS/c14-11-6-9(3-4-12(11)19-13(15,16)17)7-18-10-2-1-5-20-8-10/h3-4,6,10,18H,1-2,5,7-8H2.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]thian-3-amine has a molecular weight of 370.23 g/mol, XLogP of 4.33, 4 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]thian-3-amine is sourced from PubChem (CID 107342517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).