3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine

C9H9F3N4 — CID 145450773

IUPAC3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC=NN(N=C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N4/c1-14-16(15-2)8-4-6(9(10,11)12)3-7(13)5-8/h3-5H,1-2,13H2
InChIKeySEASTNVVQLLKGR-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.33
Rot. Bonds3

About 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine

3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 145450773) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID145450773
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC=NN(N=C)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N4/c1-14-16(15-2)8-4-6(9(10,11)12)3-7(13)5-8/h3-5H,1-2,13H2
InChIKeySEASTNVVQLLKGR-UHFFFAOYSA-N
XLogP2.33
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-ethenyl-3-N-[(methyl-λ3-iodanylidene)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 163468423
3-[2-[3-amino-5-(trifluoromethyl)phenyl]-1,1,2,2-tetrafluoroethyl]-5-(trifluoromethyl)aniline
CID 23368887
3-N-methyl-3-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 170985620
1-[3-amino-N-methyl-5-(trifluoromethyl)anilino]propan-2-yl formate
CID 134408954
N-[3,5-bis(trifluoromethyl)phenyl]-N-ethenyl-3,5-bis(trifluoromethyl)aniline
CID 46221096
1-N,1-N,3-N,3-N,5-N,5-N-hexakis[3,5-bis(trifluoromethyl)phenyl]benzene-1,3,5-triamine
CID 58868333
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
CID 82995990
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
CID 89251950
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine
CID 162534720

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine (CID 145450773) is 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine is C=NN(N=C)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is SEASTNVVQLLKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-14-16(15-2)8-4-6(9(10,11)12)3-7(13)5-8/h3-5H,1-2,13H2.
What are the key properties of 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine?
3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 230.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(methylideneamino)-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 145450773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).