N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine

C13H16F3NOS — CID 107267440

IUPACN-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCSC1(CNCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NOS/c1-19-12(6-7-12)9-17-8-10-2-4-11(5-3-10)18-13(14,15)16/h2-5,17H,6-9H2,1H3
InChIKeyDBKNVDPCZXHGBS-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.57
Rot. Bonds6

About N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine

N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 107267440) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID107267440
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCSC1(CNCc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3NOS/c1-19-12(6-7-12)9-17-8-10-2-4-11(5-3-10)18-13(14,15)16/h2-5,17H,6-9H2,1H3
InChIKeyDBKNVDPCZXHGBS-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266974
1-(4-ethylphenyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 114115868
1-[4-(methoxymethyl)phenyl]-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267089
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
2-methyl-3-[[[4-(trifluoromethoxy)phenyl]methylamino]methyl]oxolan-3-ol
CID 107268326
1-(3-fluoro-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267370
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 63454373
1-(3-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267608
1-cyclobutyl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43298477
2,2-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 103698439
N-[(1-methylsulfanylcyclobutyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 107267060

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine (CID 107267440) is N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine is CSC1(CNCc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is DBKNVDPCZXHGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c1-19-12(6-7-12)9-17-8-10-2-4-11(5-3-10)18-13(14,15)16/h2-5,17H,6-9H2,1H3.
What are the key properties of N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine?
N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 291.34 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclopropyl)methyl]-1-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 107267440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).