2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline

C14H11ClF2N2O2 — CID 43772716

IUPAC2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc([N+](=O)[O-])c(F)cc2F)c(Cl)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-8-2-3-13(10(15)4-8)18-7-9-5-14(19(20)21)12(17)6-11(9)16/h2-6,18H,7H2,1H3
InChIKeyCFGZKCOSGFUNHC-UHFFFAOYSA-N
MW312.70 g/mol
LogP4.45
Rot. Bonds4

About 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline

2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline (PubChem CID 43772716) has the molecular formula C14H11ClF2N2O2 and a molecular weight of 312.70 g/mol. Its IUPAC name is 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline
PubChem CID43772716
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(NCc2cc([N+](=O)[O-])c(F)cc2F)c(Cl)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-8-2-3-13(10(15)4-8)18-7-9-5-14(19(20)21)12(17)6-11(9)16/h2-6,18H,7H2,1H3
InChIKeyCFGZKCOSGFUNHC-UHFFFAOYSA-N
XLogP4.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.70
LogP ≤ 54.45
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

(3-Chloro-4-fluorophenyl)(2-nitrobenzyl)amine
CID 784287
(3-Chloro-4-fluorophenyl)(3-nitrobenzyl)amine
CID 784432
(3-Fluorophenyl)(3-nitrobenzyl)amine
CID 783912
(5-Chloro-2-nitrobenzyl)(3,4-difluorophenyl)amine
CID 784221
Benzenemethanamine, 3-chloro-N-ethyl-5-nitro-
CID 457622
Benzenemethanamine, 3-chloro-5-nitro-N-propyl-
CID 457623
Benzenemethanamine, N-butyl-3-chloro-5-nitro-
CID 457624
3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 1133060
4-chloro-N-[(2-nitrophenyl)methyl]aniline
CID 12095765
Benzenemethanamine, N-(2,3-dichlorophenyl)-4-(dimethylamino)-3-nitro-
CID 3065104
Benzenemethanamine, N-(2,6-dichlorophenyl)-4-(dimethylamino)-3-nitro-
CID 3065105
Benzenemethanamine, N-(2,5-dichlorophenyl)-4-(dimethylamino)-3-nitro-
CID 3065119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline (CID 43772716) is 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(NCc2cc([N+](=O)[O-])c(F)cc2F)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is CFGZKCOSGFUNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-8-2-3-13(10(15)4-8)18-7-9-5-14(19(20)21)12(17)6-11(9)16/h2-6,18H,7H2,1H3.
What are the key properties of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline?
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 312.70 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 43772716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).