4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine

C14H14ClFN2 — CID 66078805

IUPAC4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(N(C)c2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C14H14ClFN2/c1-9-3-5-10(6-4-9)18(2)14-8-12(16)11(15)7-13(14)17/h3-8H,17H2,1-2H3
InChIKeyAPKPNCQYMRCJFY-UHFFFAOYSA-N
MW264.73 g/mol
LogP4.14
Rot. Bonds2

About 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine

4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine (PubChem CID 66078805) has the molecular formula C14H14ClFN2 and a molecular weight of 264.73 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine
PubChem CID66078805
Molecular FormulaC14H14ClFN2
Molecular Weight264.73 g/mol
Exact Mass264.08
IUPAC Name4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine
SMILESCc1ccc(N(C)c2cc(F)c(Cl)cc2N)cc1
InChIInChI=1S/C14H14ClFN2/c1-9-3-5-10(6-4-9)18(2)14-8-12(16)11(15)7-13(14)17/h3-8H,17H2,1-2H3
InChIKeyAPKPNCQYMRCJFY-UHFFFAOYSA-N
XLogP4.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-(3,4-difluorophenyl)-2-N-methylbenzene-1,2-diamine
CID 115127668
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
3-chloro-4-(N,4-dimethylanilino)benzaldehyde
CID 81146280
4-chloro-5-fluoro-1-N-methyl-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 66078567
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 66079363
N-(4-chlorophenyl)-N-methyl-4-(4-methylphenyl)aniline
CID 23597856
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
4-chloro-5-fluoro-1-N-methyl-1-N-(2-methyloxolan-3-yl)benzene-1,2-diamine
CID 82741235
2-N-ethyl-4-fluoro-5-iodo-2-N-(4-methylphenyl)benzene-1,2-diamine
CID 66099523
1-N-butan-2-yl-4-chloro-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 66078180
5-chloro-2-(N,4-dimethylanilino)benzonitrile
CID 63511822
1-N-(3,5-dimethylphenyl)-1-N,4-dimethylbenzene-1,2-diamine
CID 62003537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine (CID 66078805) is 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine is Cc1ccc(N(C)c2cc(F)c(Cl)cc2N)cc1.
What is the InChIKey of 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine?
The InChIKey is APKPNCQYMRCJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2/c1-9-3-5-10(6-4-9)18(2)14-8-12(16)11(15)7-13(14)17/h3-8H,17H2,1-2H3.
What are the key properties of 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine?
4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine has a molecular weight of 264.73 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1-N-methyl-1-N-(4-methylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 66078805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).