4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine

C16H18ClFN2 — CID 114850000

IUPAC4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccc(Cl)cc1F)c1ccc(N)cc1
InChIInChI=1S/C16H18ClFN2/c1-2-9-20(15-7-5-14(19)6-8-15)11-12-3-4-13(17)10-16(12)18/h3-8,10H,2,9,11,19H2,1H3
InChIKeyNXNHNONOKLEUQL-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.48
Rot. Bonds5

About 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 114850000) has the molecular formula C16H18ClFN2 and a molecular weight of 292.79 g/mol. Its IUPAC name is 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID114850000
Molecular FormulaC16H18ClFN2
Molecular Weight292.79 g/mol
Exact Mass292.11
IUPAC Name4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccc(Cl)cc1F)c1ccc(N)cc1
InChIInChI=1S/C16H18ClFN2/c1-2-9-20(15-7-5-14(19)6-8-15)11-12-3-4-13(17)10-16(12)18/h3-8,10H,2,9,11,19H2,1H3
InChIKeyNXNHNONOKLEUQL-UHFFFAOYSA-N
XLogP4.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine (CID 114850000) is 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(Cc1ccc(Cl)cc1F)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is NXNHNONOKLEUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2/c1-2-9-20(15-7-5-14(19)6-8-15)11-12-3-4-13(17)10-16(12)18/h3-8,10H,2,9,11,19H2,1H3.
What are the key properties of 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 292.79 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 114850000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).