5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline

C15H14ClFN2O2 — CID 115555809

IUPAC5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1cccc(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-9-6-15(19(20)21)13(16)8-14(9)18-10(2)11-4-3-5-12(17)7-11/h3-8,10,18H,1-2H3
InChIKeyZYVQQWJEKKFXGD-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.87
Rot. Bonds4

About 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline

5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 115555809) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
PubChem CID115555809
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1cccc(F)c1
InChIInChI=1S/C15H14ClFN2O2/c1-9-6-15(19(20)21)13(16)8-14(9)18-10(2)11-4-3-5-12(17)7-11/h3-8,10,18H,1-2H3
InChIKeyZYVQQWJEKKFXGD-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.87
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-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
CID 104835832
5-chloro-N-[1-(furan-3-yl)ethyl]-2-methyl-4-nitroaniline
CID 104667827
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-2-methyl-N-(6-methylheptan-2-yl)-4-nitroaniline
CID 115555788
4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 79758381

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline (CID 115555809) is 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(C)c1cccc(F)c1.
What is the InChIKey of 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is ZYVQQWJEKKFXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-9-6-15(19(20)21)13(16)8-14(9)18-10(2)11-4-3-5-12(17)7-11/h3-8,10,18H,1-2H3.
What are the key properties of 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline?
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 115555809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).