[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine

C11H12F2N2O2 — CID 117357181

IUPAC[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
SMILESNCC1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C11H12F2N2O2/c12-8-4-7(11(6-14)2-1-3-11)5-9(10(8)13)15(16)17/h4-5H,1-3,6,14H2
InChIKeyDQZQKEQVZJKEAK-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.25
Rot. Bonds3

About [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine

[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine (PubChem CID 117357181) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine.

Molecular Properties

Compound Name[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
PubChem CID117357181
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine
SMILESNCC1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C11H12F2N2O2/c12-8-4-7(11(6-14)2-1-3-11)5-9(10(8)13)15(16)17/h4-5H,1-3,6,14H2
InChIKeyDQZQKEQVZJKEAK-UHFFFAOYSA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.25
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

5-[1-(aminomethyl)cyclobutyl]-2,3-difluoroaniline
CID 117113164
1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
CID 117395684
[1-(2-fluoro-4-nitrophenyl)cyclobutyl]methanamine
CID 83412444
[1-(3,5-difluoro-4-methylphenyl)cyclohexyl]methanamine
CID 117351218
4-[1-(aminomethyl)cyclopentyl]-2,6-difluorobenzoic acid
CID 117390771
4-[1-(aminomethyl)cyclohexyl]-2,6-difluorobenzoic acid
CID 117426291
5-[1-(aminomethyl)cyclopropyl]-2,3-difluorobenzoic acid
CID 117326286
[1-(2-fluoro-4-nitrophenyl)cyclopentyl]methanamine
CID 83412144
[1-(3-fluoro-4,5-dimethylphenyl)cyclopentyl]methanamine
CID 84788177
4-[1-(aminomethyl)cyclopropyl]-2,6-difluorophenol
CID 84775167
[1-(4-bromo-3,5-difluorophenyl)cyclopropyl]methanamine
CID 84806909
[1-[4-(difluoromethyl)-3-fluoro-5-methylphenyl]cyclobutyl]methanamine
CID 117359755

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine?
The IUPAC name of [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine (CID 117357181) is [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine.
What is the SMILES notation for [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine?
The canonical SMILES for [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine is NCC1(c2cc(F)c(F)c([N+](=O)[O-])c2)CCC1.
What is the InChIKey of [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine?
The InChIKey is DQZQKEQVZJKEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-8-4-7(11(6-14)2-1-3-11)5-9(10(8)13)15(16)17/h4-5H,1-3,6,14H2.
What are the key properties of [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine?
[1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine has a molecular weight of 242.22 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-difluoro-5-nitrophenyl)cyclobutyl]methanamine is sourced from PubChem (CID 117357181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).