N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

C14H21ClFN3O2 — CID 79665675

IUPACN'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClFN3O2/c1-4-5-18(9-14(2,3)8-17)12-7-11(16)10(15)6-13(12)19(20)21/h6-7H,4-5,8-9,17H2,1-3H3
InChIKeyFRBXXSIFEDMRBH-UHFFFAOYSA-N
MW317.79 g/mol
LogP3.59
Rot. Bonds7

About N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine

N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (PubChem CID 79665675) has the molecular formula C14H21ClFN3O2 and a molecular weight of 317.79 g/mol. Its IUPAC name is N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
PubChem CID79665675
Molecular FormulaC14H21ClFN3O2
Molecular Weight317.79 g/mol
Exact Mass317.13
IUPAC NameN'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
SMILESCCCN(CC(C)(C)CN)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21ClFN3O2/c1-4-5-18(9-14(2,3)8-17)12-7-11(16)10(15)6-13(12)19(20)21/h6-7H,4-5,8-9,17H2,1-3H3
InChIKeyFRBXXSIFEDMRBH-UHFFFAOYSA-N
XLogP3.59
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

N'-(4-iodo-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 79661125
N'-(2,6-dichloro-4-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine
CID 106891844
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
2-(4-chloro-5-fluoro-2-nitro-N-pentan-3-ylanilino)ethanol
CID 66079383
6-N-(3-amino-2,2-dimethylpropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 79816318
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
N'-(4-fluoro-5-methoxy-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79653230
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
CID 82992341
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-5-fluoro-2-N-propyl-2-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 114088984

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The IUPAC name of N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine (CID 79665675) is N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The canonical SMILES for N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is CCCN(CC(C)(C)CN)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
The InChIKey is FRBXXSIFEDMRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN3O2/c1-4-5-18(9-14(2,3)8-17)12-7-11(16)10(15)6-13(12)19(20)21/h6-7H,4-5,8-9,17H2,1-3H3.
What are the key properties of N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine?
N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine has a molecular weight of 317.79 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-5-fluoro-2-nitrophenyl)-2,2-dimethyl-N'-propylpropane-1,3-diamine is sourced from PubChem (CID 79665675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).