N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine

C8H8F3NS — CID 123662429

IUPACN-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
SMILESCNSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c1-12-13-7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3
InChIKeySNEPCENGOLOISO-UHFFFAOYSA-N
MW207.22 g/mol
LogP2.93
Rot. Bonds2

About N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine

N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine (PubChem CID 123662429) has the molecular formula C8H8F3NS and a molecular weight of 207.22 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
PubChem CID123662429
Molecular FormulaC8H8F3NS
Molecular Weight207.22 g/mol
Exact Mass207.03
IUPAC NameN-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
SMILESCNSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NS/c1-12-13-7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3
InChIKeySNEPCENGOLOISO-UHFFFAOYSA-N
XLogP2.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine (CID 123662429) is N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine is CNSc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine?
The InChIKey is SNEPCENGOLOISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NS/c1-12-13-7-4-2-3-6(5-7)8(9,10)11/h2-5,12H,1H3.
What are the key properties of N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine?
N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine has a molecular weight of 207.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]sulfanylmethanamine is sourced from PubChem (CID 123662429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).