N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

C15H14ClFN2O2 — CID 103114695

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1c(CNCc2cc(F)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-13(16)7-14(17)6-11/h2-7,18H,8-9H2,1H3
InChIKeyDEMCCXRYGAIDBH-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine

N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (PubChem CID 103114695) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
PubChem CID103114695
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
SMILESCc1c(CNCc2cc(F)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-13(16)7-14(17)6-11/h2-7,18H,8-9H2,1H3
InChIKeyDEMCCXRYGAIDBH-UHFFFAOYSA-N
XLogP3.99
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
1-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114744
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114587
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
1-(2-methyl-3-nitrophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 103528033

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine (CID 103114695) is N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is Cc1c(CNCc2cc(F)cc(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
The InChIKey is DEMCCXRYGAIDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-10-12(3-2-4-15(10)19(20)21)9-18-8-11-5-13(16)7-14(17)6-11/h2-7,18H,8-9H2,1H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine?
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine has a molecular weight of 308.74 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 103114695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).