1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine

C11H13F2N3O2 — CID 63735977

IUPAC1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C11H13F2N3O2/c12-11(13)9-5-8(16(17)18)1-2-10(9)15-7-3-6(14)4-7/h1-2,5-7,11,15H,3-4,14H2
InChIKeyPPJFFQGTZSPPND-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.43
Rot. Bonds4

About 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine

1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine (PubChem CID 63735977) has the molecular formula C11H13F2N3O2 and a molecular weight of 257.24 g/mol. Its IUPAC name is 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
PubChem CID63735977
Molecular FormulaC11H13F2N3O2
Molecular Weight257.24 g/mol
Exact Mass257.10
IUPAC Name1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine
SMILESNC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)F)C1
InChIInChI=1S/C11H13F2N3O2/c12-11(13)9-5-8(16(17)18)1-2-10(9)15-7-3-6(14)4-7/h1-2,5-7,11,15H,3-4,14H2
InChIKeyPPJFFQGTZSPPND-UHFFFAOYSA-N
XLogP2.43
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
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

2-(difluoromethyl)-N-(3-methylcyclobutyl)-4-nitroaniline
CID 113467291
N-[2-(difluoromethyl)-4-nitrophenyl]-1,1-dioxothian-4-amine
CID 63749163
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
2-(difluoromethyl)-N-(2-ethylcyclohexyl)-4-nitroaniline
CID 63735458
N-[2-(difluoromethyl)-4-nitrophenyl]-2-methylpiperidin-3-amine
CID 114695531
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
2-(difluoromethyl)-N-(3-ethyl-2-methylcyclopentyl)-4-nitroaniline
CID 64923386
1-N-(2,6-dichloro-4-nitrophenyl)cyclobutane-1,3-diamine
CID 106891740
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine (CID 63735977) is 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine is NC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)F)C1.
What is the InChIKey of 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine?
The InChIKey is PPJFFQGTZSPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2/c12-11(13)9-5-8(16(17)18)1-2-10(9)15-7-3-6(14)4-7/h1-2,5-7,11,15H,3-4,14H2.
What are the key properties of 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine?
1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine has a molecular weight of 257.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(difluoromethyl)-4-nitrophenyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 63735977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).