1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine

C17H17F2N3O3 — CID 133320558

IUPAC1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
SMILESCOc1cc(NC2CCN(c3ccc(F)cc3F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N3O3/c1-25-17-9-12(3-5-16(17)22(23)24)20-13-6-7-21(10-13)15-4-2-11(18)8-14(15)19/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyYVRVNPBEKNUUCV-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.57
Rot. Bonds5

About 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine

1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133320558) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
PubChem CID133320558
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine
SMILESCOc1cc(NC2CCN(c3ccc(F)cc3F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17F2N3O3/c1-25-17-9-12(3-5-16(17)22(23)24)20-13-6-7-21(10-13)15-4-2-11(18)8-14(15)19/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyYVRVNPBEKNUUCV-UHFFFAOYSA-N
XLogP3.57
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
1-(2-fluoroethyl)-N-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 86709974
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
CID 133337514
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
tert-butyl 4-aminopiperidine-1-carboxylate;4-fluoro-2-methoxy-1-nitrobenzene;N-(3-methoxy-4-nitrophenyl)piperidin-1-ium-4-amine;chloride
CID 158451197
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
N-cyclopropyl-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 63672015
furan-3-yl-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]methanone
CID 71998100
1-(2-fluoro-5-methoxy-4-nitrophenyl)-3-methylpiperidin-4-amine
CID 107260510
N-ethyl-1-(4-fluoro-2-methoxyphenyl)pyrrolidin-3-amine
CID 54967543

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine (CID 133320558) is 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine is COc1cc(NC2CCN(c3ccc(F)cc3F)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is YVRVNPBEKNUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-25-17-9-12(3-5-16(17)22(23)24)20-13-6-7-21(10-13)15-4-2-11(18)8-14(15)19/h2-5,8-9,13,20H,6-7,10H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine?
1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 349.34 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N-(3-methoxy-4-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133320558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).