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

C15H17ClFN3 — CID 57144549

IUPAC3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine
SMILESCc1c(Nc2ccc(N(C)C)cc2)cc(F)c(N)c1Cl
InChIInChI=1S/C15H17ClFN3/c1-9-13(8-12(17)15(18)14(9)16)19-10-4-6-11(7-5-10)20(2)3/h4-8,19H,18H2,1-3H3
InChIKeyQGUUGXHQTVQMHG-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.18
Rot. Bonds3

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

3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine (PubChem CID 57144549) has the molecular formula C15H17ClFN3 and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine
PubChem CID57144549
Molecular FormulaC15H17ClFN3
Molecular Weight293.77 g/mol
Exact Mass293.11
IUPAC Name3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine
SMILESCc1c(Nc2ccc(N(C)C)cc2)cc(F)c(N)c1Cl
InChIInChI=1S/C15H17ClFN3/c1-9-13(8-12(17)15(18)14(9)16)19-10-4-6-11(7-5-10)20(2)3/h4-8,19H,18H2,1-3H3
InChIKeyQGUUGXHQTVQMHG-UHFFFAOYSA-N
XLogP4.18
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine?
The IUPAC name of 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine (CID 57144549) is 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine?
The canonical SMILES for 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine is Cc1c(Nc2ccc(N(C)C)cc2)cc(F)c(N)c1Cl.
What is the InChIKey of 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine?
The InChIKey is QGUUGXHQTVQMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3/c1-9-13(8-12(17)15(18)14(9)16)19-10-4-6-11(7-5-10)20(2)3/h4-8,19H,18H2,1-3H3.
What are the key properties of 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine?
3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine has a molecular weight of 293.77 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[4-(dimethylamino)phenyl]-5-fluoro-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 57144549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).