N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline

C14H18F2N2O2 — CID 81311125

IUPACN-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCC1CCCCCC1
InChIInChI=1S/C14H18F2N2O2/c15-11-7-12(16)14(13(8-11)18(19)20)17-9-10-5-3-1-2-4-6-10/h7-8,10,17H,1-6,9H2
InChIKeyKTZQWMQONNJCIK-UHFFFAOYSA-N
MW284.31 g/mol
LogP4.26
Rot. Bonds4

About N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline

N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline (PubChem CID 81311125) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
PubChem CID81311125
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC NameN-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1cc(F)cc(F)c1NCC1CCCCCC1
InChIInChI=1S/C14H18F2N2O2/c15-11-7-12(16)14(13(8-11)18(19)20)17-9-10-5-3-1-2-4-6-10/h7-8,10,17H,1-6,9H2
InChIKeyKTZQWMQONNJCIK-UHFFFAOYSA-N
XLogP4.26
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.26
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

2,4-difluoro-N-[(1-methylpiperidin-2-yl)methyl]-6-nitroaniline
CID 81310749
2,4-difluoro-N-[(5-methyloxolan-2-yl)methyl]-6-nitroaniline
CID 82836087
N-(2,2-dimethylpropyl)-2,4-difluoro-6-nitroaniline
CID 81310142
N-[(3,5-difluorophenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 106528437
N-(2,2-dimethoxyethyl)-2,4-difluoro-6-nitroaniline
CID 81310052
N-(cyclobutylmethyl)-3-fluoro-5-nitroaniline
CID 60876882
4-N-(cyclohexylmethyl)-2-fluoro-5-nitro-1-N-phenylbenzene-1,4-diamine
CID 21061670
N-(2,4-difluoro-6-nitrophenyl)azetidin-3-amine
CID 81309875
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
2-fluoro-6-nitro-N-(piperidin-4-ylmethyl)aniline;hydrochloride
CID 53255927
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
2,4-difluoro-N-[(4-methylphenyl)methyl]-6-nitroaniline
CID 81310409

Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline?
The IUPAC name of N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline (CID 81311125) is N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline.
What is the SMILES notation for N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline?
The canonical SMILES for N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline is O=[N+]([O-])c1cc(F)cc(F)c1NCC1CCCCCC1.
What is the InChIKey of N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline?
The InChIKey is KTZQWMQONNJCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c15-11-7-12(16)14(13(8-11)18(19)20)17-9-10-5-3-1-2-4-6-10/h7-8,10,17H,1-6,9H2.
What are the key properties of N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline?
N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline has a molecular weight of 284.31 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-2,4-difluoro-6-nitroaniline is sourced from PubChem (CID 81311125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).