N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline

C15H14ClFN2O2 — CID 63479877

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
SMILESCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2O2/c1-2-18(13-6-4-12(17)5-7-13)10-11-3-8-14(16)15(9-11)19(20)21/h3-9H,2,10H2,1H3
InChIKeyBEUZLMDPUISBJI-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.41
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline

N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline (PubChem CID 63479877) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
PubChem CID63479877
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline
SMILESCCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H14ClFN2O2/c1-2-18(13-6-4-12(17)5-7-13)10-11-3-8-14(16)15(9-11)19(20)21/h3-9H,2,10H2,1H3
InChIKeyBEUZLMDPUISBJI-UHFFFAOYSA-N
XLogP4.41
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.41
H-Bond Donors ≤ 50
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

N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 107882083
4-[(N-ethyl-4-fluoroanilino)methyl]-2-fluoroaniline
CID 63189385
N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
ethyl 3-[(4-chloro-3-nitrophenyl)methyl-(4-fluorophenyl)sulfonylamino]-4-methylpentanoate
CID 5172227
N-ethyl-N-[(4-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 174055453
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline (CID 63479877) is N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline is CCN(Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline?
The InChIKey is BEUZLMDPUISBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-2-18(13-6-4-12(17)5-7-13)10-11-3-8-14(16)15(9-11)19(20)21/h3-9H,2,10H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline?
N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-N-ethyl-4-fluoroaniline is sourced from PubChem (CID 63479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).