(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

C11H11F4N3 — CID 178030367

IUPAC(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H11F4N3/c12-8-5-6(11(13,14)15)1-2-7(8)9(16)3-4-10(17)18/h1-5H,16-18H2/b9-3-
InChIKeyVJZQNKYRIOUTQN-OQFOIZHKSA-N
MW261.22 g/mol
LogP1.90
Rot. Bonds2

About (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine

(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (PubChem CID 178030367) has the molecular formula C11H11F4N3 and a molecular weight of 261.22 g/mol. Its IUPAC name is (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.

Molecular Properties

Compound Name(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
PubChem CID178030367
Molecular FormulaC11H11F4N3
Molecular Weight261.22 g/mol
Exact Mass261.09
IUPAC Name(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
SMILESNC(N)=C/C=C(\N)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C11H11F4N3/c12-8-5-6(11(13,14)15)1-2-7(8)9(16)3-4-10(17)18/h1-5H,16-18H2/b9-3-
InChIKeyVJZQNKYRIOUTQN-OQFOIZHKSA-N
XLogP1.90
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[(Z)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-1-enyl]methanimine
CID 168887293
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088
2-fluoro-5-(trifluoromethyl)benzamide;hydrobromide
CID 68534257
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
2-fluoro-3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 142428684
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
2-[2-fluoro-4-(trifluoromethyl)phenyl]-N'-hydroxyethanimidamide
CID 91755373
[2-fluoro-4-(trifluoromethyl)phenyl]-(1H-pyrrol-3-yl)methanone
CID 155664495
(3Z)-4-[3-methylsulfanyl-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine
CID 178030235
2-[2-fluoro-4-(trifluoromethyl)phenyl]butane-2-thiol
CID 123422475
[2-fluoro-4-(trifluoromethyl)phenyl]-methoxymethanediol
CID 171823177
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-2-fluorophenyl)methanone
CID 115911534

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The IUPAC name of (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine (CID 178030367) is (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine.
What is the SMILES notation for (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The canonical SMILES for (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is NC(N)=C/C=C(\N)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
The InChIKey is VJZQNKYRIOUTQN-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H11F4N3/c12-8-5-6(11(13,14)15)1-2-7(8)9(16)3-4-10(17)18/h1-5H,16-18H2/b9-3-.
What are the key properties of (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine?
(3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine has a molecular weight of 261.22 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[2-fluoro-4-(trifluoromethyl)phenyl]buta-1,3-diene-1,1,4-triamine is sourced from PubChem (CID 178030367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).