N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine

C14H19F2N3O2 — CID 107174295

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1C(F)F)C1CCCNCC1
InChIInChI=1S/C14H19F2N3O2/c1-18(10-3-2-7-17-8-6-10)13-5-4-11(19(20)21)9-12(13)14(15)16/h4-5,9-10,14,17H,2-3,6-8H2,1H3
InChIKeyYYIOFQHXUVEJGG-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.11
Rot. Bonds4

About N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine

N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine (PubChem CID 107174295) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
PubChem CID107174295
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1C(F)F)C1CCCNCC1
InChIInChI=1S/C14H19F2N3O2/c1-18(10-3-2-7-17-8-6-10)13-5-4-11(19(20)21)9-12(13)14(15)16/h4-5,9-10,14,17H,2-3,6-8H2,1H3
InChIKeyYYIOFQHXUVEJGG-UHFFFAOYSA-N
XLogP3.11
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
4-[[2-(difluoromethyl)-4-nitrophenoxy]methyl]piperidine
CID 63736360
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
N-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]azetidin-3-amine
CID 66181419

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine (CID 107174295) is N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine is CN(c1ccc([N+](=O)[O-])cc1C(F)F)C1CCCNCC1.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine?
The InChIKey is YYIOFQHXUVEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c1-18(10-3-2-7-17-8-6-10)13-5-4-11(19(20)21)9-12(13)14(15)16/h4-5,9-10,14,17H,2-3,6-8H2,1H3.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine?
N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine has a molecular weight of 299.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107174295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).