N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

C13H16F2N2O2 — CID 114543897

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8-2-3-10(4-8)16-7-9-5-13(17(18)19)12(15)6-11(9)14/h5-6,8,10,16H,2-4,7H2,1H3
InChIKeySZITYYBKBQQMMS-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.15
Rot. Bonds4

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (PubChem CID 114543897) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
PubChem CID114543897
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1
InChIInChI=1S/C13H16F2N2O2/c1-8-2-3-10(4-8)16-7-9-5-13(17(18)19)12(15)6-11(9)14/h5-6,8,10,16H,2-4,7H2,1H3
InChIKeySZITYYBKBQQMMS-UHFFFAOYSA-N
XLogP3.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.15
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

N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
CID 61211793
2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62360508
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
CID 106183585
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
3-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417282
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylcyclopentan-1-amine
CID 115652971
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
3-[[(2,4-difluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106123996
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
CID 103237709

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine (CID 114543897) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is CC1CCC(NCc2cc([N+](=O)[O-])c(F)cc2F)C1.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
The InChIKey is SZITYYBKBQQMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-8-2-3-10(4-8)16-7-9-5-13(17(18)19)12(15)6-11(9)14/h5-6,8,10,16H,2-4,7H2,1H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine has a molecular weight of 270.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 114543897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).