2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine

C11H16F3N3S — CID 146253911

IUPAC2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine
SMILESCC(C)(SC(N)N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H16F3N3S/c1-10(2,18-9(16)17)7-4-3-6(5-8(7)15)11(12,13)14/h3-5,9H,15-17H2,1-2H3
InChIKeyGSSTUFKRJLZPQU-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.46
Rot. Bonds3

About 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine

2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine (PubChem CID 146253911) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine
PubChem CID146253911
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine
SMILESCC(C)(SC(N)N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H16F3N3S/c1-10(2,18-9(16)17)7-4-3-6(5-8(7)15)11(12,13)14/h3-5,9H,15-17H2,1-2H3
InChIKeyGSSTUFKRJLZPQU-UHFFFAOYSA-N
XLogP2.46
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-aminoethyl]-5-(trifluoromethyl)aniline
CID 96763613
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpropanoyl chloride
CID 117047666
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylbutanoyl chloride
CID 117047857
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2,2-difluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanamine
CID 103517278
2-amino-1-[2-amino-5-(trifluoromethyl)phenyl]propan-1-ol
CID 105494015
2-[2-amino-4-(trifluoromethyl)phenyl]-2-hydroxy-3,3-dimethyl-1-phenylbutan-1-one
CID 67705898
ethyl 2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enoate
CID 117049245
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine (CID 146253911) is 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine is CC(C)(SC(N)N)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine?
The InChIKey is GSSTUFKRJLZPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-10(2,18-9(16)17)7-4-3-6(5-8(7)15)11(12,13)14/h3-5,9H,15-17H2,1-2H3.
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine?
2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine has a molecular weight of 279.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenyl]propan-2-ylsulfanylmethanediamine is sourced from PubChem (CID 146253911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).