(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine

C9H12FN3 — CID 163404085

IUPAC(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine
SMILESCc1ccc(F)c(/C(N)=C\N)c1N
InChIInChI=1S/C9H12FN3/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-4H,11-13H2,1H3/b7-4+
InChIKeyFVUFDZLLFRUNDE-QPJJXVBHSA-N
MW181.21 g/mol
LogP0.93
Rot. Bonds1

About (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine

(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine (PubChem CID 163404085) has the molecular formula C9H12FN3 and a molecular weight of 181.21 g/mol. Its IUPAC name is (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine
PubChem CID163404085
Molecular FormulaC9H12FN3
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine
SMILESCc1ccc(F)c(/C(N)=C\N)c1N
InChIInChI=1S/C9H12FN3/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-4H,11-13H2,1H3/b7-4+
InChIKeyFVUFDZLLFRUNDE-QPJJXVBHSA-N
XLogP0.93
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-amino-6-fluoro-3-methylbenzoate
CID 60837625
2-amino-3-fluoro-6-methylphenol
CID 131278270
2-fluoro-3,6-dimethylaniline
CID 67968158
4-fluoro-3-methylbenzene-1,2-diamine
CID 22055547
2-fluoro-4-methylbenzene-1,3-diamine;2,3,3-trimethylbutan-2-ol
CID 164594407
N-(6-amino-2,3-dimethylphenyl)-2,6-difluoro-3-methylbenzamide
CID 82797496
3-methyl-6-methylsulfanylbenzene-1,2-diamine
CID 66756534
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
2,6-difluoro-3-(methanesulfonamido)benzamide
CID 169218137
5-(3-amino-4-methylanilino)-2-fluorophenol;formamide
CID 143694353
(3-amino-4-methylphenyl)-(3-bromo-2,6-difluorophenyl)methanone
CID 106943985
2-amino-6-bromo-3-methylbenzoic acid
CID 43629002

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine?
The IUPAC name of (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine (CID 163404085) is (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine.
What is the SMILES notation for (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine?
The canonical SMILES for (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine is Cc1ccc(F)c(/C(N)=C\N)c1N.
What is the InChIKey of (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine?
The InChIKey is FVUFDZLLFRUNDE-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H12FN3/c1-5-2-3-6(10)8(9(5)13)7(12)4-11/h2-4H,11-13H2,1H3/b7-4+.
What are the key properties of (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine?
(E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine has a molecular weight of 181.21 g/mol, XLogP of 0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-6-fluoro-3-methylphenyl)ethene-1,2-diamine is sourced from PubChem (CID 163404085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).