(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

C12H14F3N3S — CID 178030235

IUPAC(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESCSc1cc(/C(N)=C/C=C(N)N)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3S/c1-19-10-6-7(9(16)4-5-11(17)18)2-3-8(10)12(13,14)15/h2-6H,16-18H2,1H3/b9-4-
InChIKeyTUOPMXNIOWFZNM-WTKPLQERSA-N
MW289.33 g/mol
LogP2.49
Rot. Bonds3

About (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 178030235) has the molecular formula C12H14F3N3S and a molecular weight of 289.33 g/mol. Its IUPAC name is (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
PubChem CID178030235
Molecular FormulaC12H14F3N3S
Molecular Weight289.33 g/mol
Exact Mass289.09
IUPAC Name(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESCSc1cc(/C(N)=C/C=C(N)N)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3S/c1-19-10-6-7(9(16)4-5-11(17)18)2-3-8(10)12(13,14)15/h2-6H,16-18H2,1H3/b9-4-
InChIKeyTUOPMXNIOWFZNM-WTKPLQERSA-N
XLogP2.49
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methylsulfanyl-1-(trifluoromethyl)benzene
CID 129162706
4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 134459780
2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)phenol
CID 164893361
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
[2-fluoro-3-methylsulfanyl-6-(trifluoromethyl)phenyl]boronic acid
CID 171368263
5-(1-amino-3-propan-2-yliminoprop-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 162595760
5-methylsulfanyl-2-(trifluoromethyl)aniline
CID 91881222
3,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 174566583
[(2S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxopropan-2-yl] carbamate
CID 175153761
3-amino-4-(trifluoromethyl)benzamide
CID 70566293
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
2-methylsulfanyl-3,6-bis(trifluoromethyl)phenol
CID 134639205

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (CID 178030235) is (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is CSc1cc(/C(N)=C/C=C(N)N)ccc1C(F)(F)F.
What is the InChIKey of (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is TUOPMXNIOWFZNM-WTKPLQERSA-N. The full InChI is InChI=1S/C12H14F3N3S/c1-19-10-6-7(9(16)4-5-11(17)18)2-3-8(10)12(13,14)15/h2-6H,16-18H2,1H3/b9-4-.
What are the key properties of (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 289.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 178030235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).