N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine

C9H7F6NS — CID 142229144

IUPACN-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
SMILESCNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F6NS/c1-16-17-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4,16H,1H3
InChIKeySEQBIJPUOVCREV-UHFFFAOYSA-N
MW275.22 g/mol
LogP3.95
Rot. Bonds2

About N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine

N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine (PubChem CID 142229144) has the molecular formula C9H7F6NS and a molecular weight of 275.22 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
PubChem CID142229144
Molecular FormulaC9H7F6NS
Molecular Weight275.22 g/mol
Exact Mass275.02
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine
SMILESCNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C9H7F6NS/c1-16-17-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4,16H,1H3
InChIKeySEQBIJPUOVCREV-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]sulfanylmethanamine;fluoromethane
CID 142229110
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178
[3,5-bis(trifluoromethyl)phenyl] thiohypochlorite;ethane
CID 142034208
N-(3,5-difluorophenyl)sulfanylmethanamine
CID 143025103
N'-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-methylbutane-1,4-diamine
CID 142230191
3-tert-butyl-N-methyl-5-(trifluoromethyl)aniline
CID 131522513
bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
1,3-dimethyl-5-(trifluoromethyl)benzene;ethane
CID 143497301
2,4,6-tris[[3,5-bis(trifluoromethyl)phenyl]sulfanyl]aniline
CID 139901897
1-[difluoro(iodo)methyl]-3-methyl-5-(trifluoromethyl)benzene
CID 131977806
[3,5-bis(trifluoromethyl)phenyl]-trimethylstannane
CID 14523014
bis[3,5-bis(trifluoromethyl)phenyl]-dimethylstannane
CID 171930237

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine (CID 142229144) is N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine is CNSc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine?
The InChIKey is SEQBIJPUOVCREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NS/c1-16-17-7-3-5(8(10,11)12)2-6(4-7)9(13,14)15/h2-4,16H,1H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine?
N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine has a molecular weight of 275.22 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]sulfanylmethanamine is sourced from PubChem (CID 142229144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).