[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine

C12H13F4NS — CID 118196187

IUPAC[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine
SMILESCC1(C(N)c2ccc(SC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C12H13F4NS/c1-11(4-5-11)10(17)7-2-3-9(8(13)6-7)18-12(14,15)16/h2-3,6,10H,4-5,17H2,1H3
InChIKeyKDVMIBIKNLGNOQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP4.24
Rot. Bonds3

About [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine

[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine (PubChem CID 118196187) has the molecular formula C12H13F4NS and a molecular weight of 279.30 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine
PubChem CID118196187
Molecular FormulaC12H13F4NS
Molecular Weight279.30 g/mol
Exact Mass279.07
IUPAC Name[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine
SMILESCC1(C(N)c2ccc(SC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C12H13F4NS/c1-11(4-5-11)10(17)7-2-3-9(8(13)6-7)18-12(14,15)16/h2-3,6,10H,4-5,17H2,1H3
InChIKeyKDVMIBIKNLGNOQ-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine?
The IUPAC name of [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine (CID 118196187) is [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine.
What is the SMILES notation for [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine?
The canonical SMILES for [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine is CC1(C(N)c2ccc(SC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine?
The InChIKey is KDVMIBIKNLGNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4NS/c1-11(4-5-11)10(17)7-2-3-9(8(13)6-7)18-12(14,15)16/h2-3,6,10H,4-5,17H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine?
[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine has a molecular weight of 279.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methanamine is sourced from PubChem (CID 118196187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).