N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine

C12H15FN2O3 — CID 103591898

IUPACN-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
SMILESCc1cc(NC2(C)CCOC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O3/c1-8-5-10(11(15(16)17)6-9(8)13)14-12(2)3-4-18-7-12/h5-6,14H,3-4,7H2,1-2H3
InChIKeyYPJOQLKYCUOYTF-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.63
Rot. Bonds3

About N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine

N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine (PubChem CID 103591898) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
PubChem CID103591898
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC NameN-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine
SMILESCc1cc(NC2(C)CCOC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H15FN2O3/c1-8-5-10(11(15(16)17)6-9(8)13)14-12(2)3-4-18-7-12/h5-6,14H,3-4,7H2,1-2H3
InChIKeyYPJOQLKYCUOYTF-UHFFFAOYSA-N
XLogP2.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.63
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-(2,6-difluoro-4-nitrophenyl)-3-methyloxolan-3-amine
CID 113338219
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
2,5-difluoro-N-(3-methyloxolan-3-yl)-4-nitrobenzamide
CID 115769248
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594244
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
CID 103594177
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
2,6-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122299
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine?
The IUPAC name of N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine (CID 103591898) is N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine.
What is the SMILES notation for N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine?
The canonical SMILES for N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine is Cc1cc(NC2(C)CCOC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine?
The InChIKey is YPJOQLKYCUOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8-5-10(11(15(16)17)6-9(8)13)14-12(2)3-4-18-7-12/h5-6,14H,3-4,7H2,1-2H3.
What are the key properties of N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine?
N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine has a molecular weight of 254.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-5-methyl-2-nitrophenyl)-3-methyloxolan-3-amine is sourced from PubChem (CID 103591898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).