3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine

C13H12ClFN2 — CID 55147951

IUPAC3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1cccc(Cl)c1F
InChIInChI=1S/C13H12ClFN2/c1-8-10(16)5-3-6-11(8)17-12-7-2-4-9(14)13(12)15/h2-7,17H,16H2,1H3
InChIKeyRYLIHOFPSSXMBX-UHFFFAOYSA-N
MW250.70 g/mol
LogP4.11
Rot. Bonds2

About 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine

3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine (PubChem CID 55147951) has the molecular formula C13H12ClFN2 and a molecular weight of 250.70 g/mol. Its IUPAC name is 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
PubChem CID55147951
Molecular FormulaC13H12ClFN2
Molecular Weight250.70 g/mol
Exact Mass250.07
IUPAC Name3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine
SMILESCc1c(N)cccc1Nc1cccc(Cl)c1F
InChIInChI=1S/C13H12ClFN2/c1-8-10(16)5-3-6-11(8)17-12-7-2-4-9(14)13(12)15/h2-7,17H,16H2,1H3
InChIKeyRYLIHOFPSSXMBX-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 54.11
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-N-(2-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077293
3-N-(3,4-dichlorophenyl)-2-methylbenzene-1,3-diamine
CID 55147179
4-N-(3-chloro-2-fluorophenyl)-1H-pyrazole-4,5-diamine
CID 82234948
5-N-(3-chloro-2-fluorophenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450598
3-amino-N-(3-chloro-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 79885971
3-N-(3-fluorophenyl)-2-methylbenzene-1,3-diamine
CID 63077124
3-amino-4-(3-chloro-2-fluoroanilino)-N-methylbenzamide
CID 82988504
3-chloro-1-N-(2,3-dimethylphenyl)benzene-1,2-diamine
CID 104834056
2-amino-3-(3-chloro-2-fluoroanilino)benzenesulfonamide
CID 115992346
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
2-amino-5-(3-chloro-2-fluoroanilino)benzamide
CID 55134954

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine (CID 55147951) is 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine is Cc1c(N)cccc1Nc1cccc(Cl)c1F.
What is the InChIKey of 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine?
The InChIKey is RYLIHOFPSSXMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2/c1-8-10(16)5-3-6-11(8)17-12-7-2-4-9(14)13(12)15/h2-7,17H,16H2,1H3.
What are the key properties of 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine?
3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine has a molecular weight of 250.70 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-chloro-2-fluorophenyl)-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 55147951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).