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

C14H11ClF2N2O2 — CID 107630959

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

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

2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline (PubChem CID 107630959) 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]-5-methylaniline.

Molecular Properties

Compound Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
PubChem CID107630959
Molecular FormulaC14H11ClF2N2O2
Molecular Weight312.70 g/mol
Exact Mass312.05
IUPAC Name2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2cc([N+](=O)[O-])c(F)cc2F)c1
InChIInChI=1S/C14H11ClF2N2O2/c1-8-2-3-10(15)13(4-8)18-7-9-5-14(19(20)21)12(17)6-11(9)16/h2-6,18H,7H2,1H3
InChIKeyTVUFKAOHYYUSEG-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

2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132
2-chloro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053971
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43764592
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443603
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
2-chloro-N-[(2-chloro-3-fluorophenyl)methyl]-5-methylaniline
CID 107634827
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline?
The IUPAC name of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline (CID 107630959) is 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline.
What is the SMILES notation for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline?
The canonical SMILES for 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline is Cc1ccc(Cl)c(NCc2cc([N+](=O)[O-])c(F)cc2F)c1.
What is the InChIKey of 2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-methylaniline?
The InChIKey is TVUFKAOHYYUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O2/c1-8-2-3-10(15)13(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]-5-methylaniline?
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]-5-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]-5-methylaniline is sourced from PubChem (CID 107630959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).