3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine

C13H11Cl2FN2 — CID 107571479

IUPAC3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H11Cl2FN2/c1-7-2-3-8(17)4-12(7)18-9-5-10(14)13(16)11(15)6-9/h2-6,18H,17H2,1H3
InChIKeyIVYZPBDYJSRRNP-UHFFFAOYSA-N
MW285.15 g/mol
LogP4.77
Rot. Bonds2

About 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine

3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine (PubChem CID 107571479) has the molecular formula C13H11Cl2FN2 and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
PubChem CID107571479
Molecular FormulaC13H11Cl2FN2
Molecular Weight285.15 g/mol
Exact Mass284.03
IUPAC Name3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H11Cl2FN2/c1-7-2-3-8(17)4-12(7)18-9-5-10(14)13(16)11(15)6-9/h2-6,18H,17H2,1H3
InChIKeyIVYZPBDYJSRRNP-UHFFFAOYSA-N
XLogP4.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-chloro-4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55091841
4-methyl-3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 62590138
3-N-(2-chloro-6-methylphenyl)-4-methylbenzene-1,3-diamine
CID 66253174
4-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 62588854
2-chloro-1-N-(2,6-difluoro-3-methylphenyl)benzene-1,4-diamine
CID 82815883
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
3-N-(2,5-difluorophenyl)-4-methylbenzene-1,3-diamine
CID 55091161
3-N-[4-(difluoromethoxy)phenyl]-4-methylbenzene-1,3-diamine
CID 62589407
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
3-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,3-diamine
CID 112647073
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
3-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzene-1,3-diamine
CID 63401990

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine (CID 107571479) is 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine?
The InChIKey is IVYZPBDYJSRRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2/c1-7-2-3-8(17)4-12(7)18-9-5-10(14)13(16)11(15)6-9/h2-6,18H,17H2,1H3.
What are the key properties of 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine?
3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine has a molecular weight of 285.15 g/mol, XLogP of 4.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichloro-4-fluorophenyl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 107571479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).