4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine

C15H16ClFN2 — CID 107882083

IUPAC4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
SMILESCCN(Cc1ccc(Cl)c(F)c1)c1ccc(N)cc1
InChIInChI=1S/C15H16ClFN2/c1-2-19(13-6-4-12(18)5-7-13)10-11-3-8-14(16)15(17)9-11/h3-9H,2,10,18H2,1H3
InChIKeyPXERSBURUOTXPH-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.09
Rot. Bonds4

About 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine

4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine (PubChem CID 107882083) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
PubChem CID107882083
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
SMILESCCN(Cc1ccc(Cl)c(F)c1)c1ccc(N)cc1
InChIInChI=1S/C15H16ClFN2/c1-2-19(13-6-4-12(18)5-7-13)10-11-3-8-14(16)15(17)9-11/h3-9H,2,10,18H2,1H3
InChIKeyPXERSBURUOTXPH-UHFFFAOYSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.09
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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Related Compounds

4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
4-[(N-ethyl-4-fluoroanilino)methyl]-2-fluoroaniline
CID 63189385
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
3-[[(4-chloro-3-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 107881986
4-N-ethyl-4-N-[(4-iodophenyl)methyl]benzene-1,4-diamine
CID 65476799
4-N-[(2,4-difluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 63234183
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63479877
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-N-ethylethanamine
CID 107887497
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine (CID 107882083) is 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine is CCN(Cc1ccc(Cl)c(F)c1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine?
The InChIKey is PXERSBURUOTXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-2-19(13-6-4-12(18)5-7-13)10-11-3-8-14(16)15(17)9-11/h3-9H,2,10,18H2,1H3.
What are the key properties of 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine?
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine has a molecular weight of 278.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine is sourced from PubChem (CID 107882083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).