1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine

C8H10F2N2 — CID 123982408

IUPAC1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NC(F)F)c1N
InChIInChI=1S/C8H10F2N2/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8,12H,11H2,1H3
InChIKeyHLNJYRISBIFKDO-UHFFFAOYSA-N
MW172.18 g/mol
LogP2.21
Rot. Bonds2

About 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine

1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine (PubChem CID 123982408) has the molecular formula C8H10F2N2 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine
PubChem CID123982408
Molecular FormulaC8H10F2N2
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine
SMILESCc1cccc(NC(F)F)c1N
InChIInChI=1S/C8H10F2N2/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8,12H,11H2,1H3
InChIKeyHLNJYRISBIFKDO-UHFFFAOYSA-N
XLogP2.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-N-phenylbenzene-1,2-diamine
CID 53424314
dichloroiron;2,6-dimethylaniline
CID 175869472
1-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbenzene-1,2-diamine
CID 114041311
2,6-dimethylaniline;2-methylaniline
CID 160714609
2-(2-amino-3-methylanilino)-N-(2-methoxyethyl)propanamide
CID 114041348
1-N-(2-ethylphenyl)-3-methylbenzene-1,2-diamine
CID 114041167
1-N-[2-(dimethylamino)phenyl]-3-methylbenzene-1,2-diamine
CID 114041371
2-[2-(2-amino-3-methylphenyl)hydrazinyl]ethanol
CID 101291105
3-methylbenzene-1,2-diamine
CID 162019775
3-methyl-1-N-(3-tricyclo[3.2.1.02,4]octanyl)benzene-1,2-diamine
CID 114095351
1-N-[2-(2-fluorophenyl)ethyl]-3-methylbenzene-1,2-diamine
CID 114041150
2-methyl-6-propan-2-ylaniline
CID 162117439

Frequently Asked Questions

What is the IUPAC name of 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine (CID 123982408) is 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine is Cc1cccc(NC(F)F)c1N.
What is the InChIKey of 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine?
The InChIKey is HLNJYRISBIFKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2/c1-5-3-2-4-6(7(5)11)12-8(9)10/h2-4,8,12H,11H2,1H3.
What are the key properties of 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine?
1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine has a molecular weight of 172.18 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(difluoromethyl)-3-methylbenzene-1,2-diamine is sourced from PubChem (CID 123982408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).