2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine

C13H16F2N4 — CID 63735656

IUPAC2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
SMILESCN(Cc1nccn1C)c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H16F2N4/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(16)7-10(11)13(14)15/h3-7,13H,8,16H2,1-2H3
InChIKeyJNHPVPVNGCCRCA-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.58
Rot. Bonds4

About 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine

2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine (PubChem CID 63735656) has the molecular formula C13H16F2N4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
PubChem CID63735656
Molecular FormulaC13H16F2N4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine
SMILESCN(Cc1nccn1C)c1ccc(N)cc1C(F)F
InChIInChI=1S/C13H16F2N4/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(16)7-10(11)13(14)15/h3-7,13H,8,16H2,1-2H3
InChIKeyJNHPVPVNGCCRCA-UHFFFAOYSA-N
XLogP2.58
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[5-fluoro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]phenyl]ethanol
CID 78941099
4-bromo-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 63013204
2-(difluoromethyl)-1-N-methyl-1-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzene-1,4-diamine
CID 63734774
(1S)-1-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]phenyl]ethanol
CID 63371947
1-N-[(2-bromophenyl)methyl]-2-(difluoromethyl)-1-N-methylbenzene-1,4-diamine
CID 63735129
4-[(1S)-1-aminoethyl]-2-bromo-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 78935606
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63369043
6-N-methyl-6-N-[(1-methylimidazol-2-yl)methyl]isoquinoline-5,6-diamine
CID 106948056
4-[1-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]aniline
CID 63013171
4-(2-aminobutyl)-2-fluoro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 63793316
4-(bromomethyl)-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 107083191
4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-4,5-diamine
CID 82237860

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine (CID 63735656) is 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine is CN(Cc1nccn1C)c1ccc(N)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
The InChIKey is JNHPVPVNGCCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4/c1-18-6-5-17-12(18)8-19(2)11-4-3-9(16)7-10(11)13(14)15/h3-7,13H,8,16H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine?
2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine has a molecular weight of 266.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-methyl-1-N-[(1-methylimidazol-2-yl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 63735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).