4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine

C14H15ClFN3 — CID 115376157

IUPAC4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine
SMILESCN(C)c1cccc(Nc2cc(F)c(Cl)cc2N)c1
InChIInChI=1S/C14H15ClFN3/c1-19(2)10-5-3-4-9(6-10)18-14-8-12(16)11(15)7-13(14)17/h3-8,18H,17H2,1-2H3
InChIKeyZSEAPNAZUOHEHQ-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.87
Rot. Bonds3

About 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine

4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine (PubChem CID 115376157) has the molecular formula C14H15ClFN3 and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine
PubChem CID115376157
Molecular FormulaC14H15ClFN3
Molecular Weight279.75 g/mol
Exact Mass279.09
IUPAC Name4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine
SMILESCN(C)c1cccc(Nc2cc(F)c(Cl)cc2N)c1
InChIInChI=1S/C14H15ClFN3/c1-19(2)10-5-3-4-9(6-10)18-14-8-12(16)11(15)7-13(14)17/h3-8,18H,17H2,1-2H3
InChIKeyZSEAPNAZUOHEHQ-UHFFFAOYSA-N
XLogP3.87
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(4-chloro-3-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 66077226
3-chloro-2-N-[3-(dimethylamino)phenyl]benzene-1,2-diamine
CID 113297464
1-N-(2,5-difluorophenyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82536794
1-N-(4-bromo-3-fluorophenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66078253
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
4-chloro-5-fluoro-1-N-(4-fluoro-3-methoxyphenyl)benzene-1,2-diamine
CID 114837240
4-chloro-5-fluoro-1-N-quinolin-6-ylbenzene-1,2-diamine
CID 66077251
3-N-[3-(dimethylamino)phenyl]benzene-1,3-diamine
CID 115376107
4-(2-amino-4-chloro-5-fluoroanilino)benzene-1,2-dicarbonitrile
CID 107787128
4-chloro-1-N-(3-chloro-5-fluorophenyl)-5-fluorobenzene-1,2-diamine
CID 107363679
6-amino-5-[3-(dimethylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 115425824

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine (CID 115376157) is 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine is CN(C)c1cccc(Nc2cc(F)c(Cl)cc2N)c1.
What is the InChIKey of 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is ZSEAPNAZUOHEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3/c1-19(2)10-5-3-4-9(6-10)18-14-8-12(16)11(15)7-13(14)17/h3-8,18H,17H2,1-2H3.
What are the key properties of 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine?
4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 279.75 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[3-(dimethylamino)phenyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 115376157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).