N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine

C14H13ClFN3O2 — CID 56571004

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3O2/c1-9-6-10(19(20)21)7-17-14(9)18(2)8-11-12(15)4-3-5-13(11)16/h3-7H,8H2,1-2H3
InChIKeyUUPSLXWFKIUNMH-UHFFFAOYSA-N
MW309.73 g/mol
LogP3.73
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine

N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine (PubChem CID 56571004) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine
PubChem CID56571004
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1N(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN3O2/c1-9-6-10(19(20)21)7-17-14(9)18(2)8-11-12(15)4-3-5-13(11)16/h3-7H,8H2,1-2H3
InChIKeyUUPSLXWFKIUNMH-UHFFFAOYSA-N
XLogP3.73
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
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'-methyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62688298
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 4820104
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
methyl 2-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 62477602
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 31181703
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylfuro[3,2-c]pyridin-4-amine
CID 71929736
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 4880360
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(4-methyl-2-nitrophenyl)acetamide
CID 16959753

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine (CID 56571004) is N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1N(C)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine?
The InChIKey is UUPSLXWFKIUNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-9-6-10(19(20)21)7-17-14(9)18(2)8-11-12(15)4-3-5-13(11)16/h3-7H,8H2,1-2H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine?
N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine has a molecular weight of 309.73 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N,3-dimethyl-5-nitropyridin-2-amine is sourced from PubChem (CID 56571004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).