5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine

C9H12F2N2 — CID 164977518

IUPAC5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(C(C)(F)F)cc1N
InChIInChI=1S/C9H12F2N2/c1-5-7(12)3-6(4-8(5)13)9(2,10)11/h3-4H,12-13H2,1-2H3
InChIKeySBIZPADAFVUQHH-UHFFFAOYSA-N
MW186.20 g/mol
LogP2.27
Rot. Bonds1

About 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine

5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine (PubChem CID 164977518) has the molecular formula C9H12F2N2 and a molecular weight of 186.20 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine
PubChem CID164977518
Molecular FormulaC9H12F2N2
Molecular Weight186.20 g/mol
Exact Mass186.10
IUPAC Name5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cc(C(C)(F)F)cc1N
InChIInChI=1S/C9H12F2N2/c1-5-7(12)3-6(4-8(5)13)9(2,10)11/h3-4H,12-13H2,1-2H3
InChIKeySBIZPADAFVUQHH-UHFFFAOYSA-N
XLogP2.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.20
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-ditert-butyl-2-methylaniline
CID 143364631
6-(1,1-difluoroethyl)-1,3-dihydro-2-benzofuran-4-amine
CID 155287046
3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
CID 176800814
2,4,5-trimethyl-3-(trifluoromethyl)aniline
CID 175281505
5-(1,1-difluoroethyl)-2-(4-fluoro-3-methylphenyl)-1,3-dimethylbenzene
CID 156728260
5-tert-butyl-2-methylaniline
CID 13089979
5-chloro-2-methyl-3-(trifluoromethyl)aniline
CID 130983523
ethane;methyl 2-amino-4-(1,1-difluoroethyl)benzoate
CID 143307075
2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylaniline
CID 96536452
5-(1,1-difluoroethyl)-4-iodo-2-methylaniline
CID 70640858
5-(2-aminopropan-2-yl)-2-methylaniline
CID 84651979
2-(3,5-dimethylphenyl)-2-fluoropropan-1-amine
CID 112565200

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine (CID 164977518) is 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine is Cc1c(N)cc(C(C)(F)F)cc1N.
What is the InChIKey of 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine?
The InChIKey is SBIZPADAFVUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2/c1-5-7(12)3-6(4-8(5)13)9(2,10)11/h3-4H,12-13H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine?
5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine has a molecular weight of 186.20 g/mol, XLogP of 2.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 164977518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).