2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline

C14H16F3N3 — CID 138535248

IUPAC2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline
SMILESC=C/C=C(\C=C)CN(N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H16F3N3/c1-3-5-10(4-2)9-20(19)13-7-6-11(8-12(13)18)14(15,16)17/h3-8H,1-2,9,18-19H2/b10-5+
InChIKeyMXFITEAZFWHSQA-BJMVGYQFSA-N
MW283.30 g/mol
LogP3.27
Rot. Bonds5

About 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline

2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline (PubChem CID 138535248) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline
PubChem CID138535248
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline
SMILESC=C/C=C(\C=C)CN(N)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C14H16F3N3/c1-3-5-10(4-2)9-20(19)13-7-6-11(8-12(13)18)14(15,16)17/h3-8H,1-2,9,18-19H2/b10-5+
InChIKeyMXFITEAZFWHSQA-BJMVGYQFSA-N
XLogP3.27
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[amino(propan-2-yl)amino]-5-(trifluoromethyl)aniline
CID 178058889
2-[2-amino-N-ethyl-4-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43588100
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)benzene
CID 59194469
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-[2-amino-4-(trifluoromethyl)phenyl]-2-methylpent-4-enenitrile
CID 117049296
1-N-ethyl-1-N-(3-methylphenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 63402660
1-N-methyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 43527368
2-(2,2-dibromoethenyl)-5-(trifluoromethyl)aniline
CID 11501095
1-N-ethyl-1-N-(thiophen-2-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 61436608
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline (CID 138535248) is 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline is C=C/C=C(\C=C)CN(N)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline?
The InChIKey is MXFITEAZFWHSQA-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-3-5-10(4-2)9-20(19)13-7-6-11(8-12(13)18)14(15,16)17/h3-8H,1-2,9,18-19H2/b10-5+.
What are the key properties of 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline?
2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline has a molecular weight of 283.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2E)-2-ethenylpenta-2,4-dienyl]amino]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 138535248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).