3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

C14H13ClFN3O2 — CID 80773568

IUPAC3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2cc(Cl)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClFN3O2/c1-2-17-11-4-3-5-12(14(11)19(20)21)18-13-8-9(15)6-7-10(13)16/h3-8,17-18H,2H2,1H3
InChIKeyUCMGTSRWLIAWED-UHFFFAOYSA-N
MW309.73 g/mol
LogP4.56
Rot. Bonds5

About 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80773568) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80773568
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Name3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2cc(Cl)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClFN3O2/c1-2-17-11-4-3-5-12(14(11)19(20)21)18-13-8-9(15)6-7-10(13)16/h3-8,17-18H,2H2,1H3
InChIKeyUCMGTSRWLIAWED-UHFFFAOYSA-N
XLogP4.56
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80772520
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80750618
3-(4-chloro-2-methylphenoxy)-N-ethyl-2-nitroaniline
CID 80865072
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80773568) is 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(Nc2cc(Cl)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is UCMGTSRWLIAWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-2-17-11-4-3-5-12(14(11)19(20)21)18-13-8-9(15)6-7-10(13)16/h3-8,17-18H,2H2,1H3.
What are the key properties of 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 309.73 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80773568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).