N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine

C15H14ClFN4O2 — CID 133438863

IUPACN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H14ClFN4O2/c16-12-8-11(3-4-13(12)17)20-7-5-10(9-20)19-15-14(21(22)23)2-1-6-18-15/h1-4,6,8,10H,5,7,9H2,(H,18,19)
InChIKeyCQGCYWJTMLORLI-UHFFFAOYSA-N
MW336.75 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine

N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine (PubChem CID 133438863) has the molecular formula C15H14ClFN4O2 and a molecular weight of 336.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
PubChem CID133438863
Molecular FormulaC15H14ClFN4O2
Molecular Weight336.75 g/mol
Exact Mass336.08
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H14ClFN4O2/c16-12-8-11(3-4-13(12)17)20-7-5-10(9-20)19-15-14(21(22)23)2-1-6-18-15/h1-4,6,8,10H,5,7,9H2,(H,18,19)
InChIKeyCQGCYWJTMLORLI-UHFFFAOYSA-N
XLogP3.47
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.47
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

N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-3-nitropyridin-2-amine
CID 133325739
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-5-methylpyrimidin-2-amine
CID 133438905
N-cyclopropyl-3-nitropyridin-2-amine;hydrochloride
CID 133059151
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-7H-purin-6-amine
CID 133438868
N-[1-(2-fluoroethyl)piperidin-3-yl]-3-nitropyridin-2-amine
CID 126821677
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133438923
4-methyl-2-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-1H-pyrimidin-6-one
CID 136561957
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
N-(1-methylsulfonylpiperidin-4-yl)-3-nitropyridin-2-amine
CID 18288213
methyl 6-[[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]amino]pyridazine-3-carboxylate
CID 133438960
4-N-(3-nitro-2-pyridinyl)cyclohexane-1,4-diamine
CID 22591412

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine (CID 133438863) is N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1NC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine?
The InChIKey is CQGCYWJTMLORLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O2/c16-12-8-11(3-4-13(12)17)20-7-5-10(9-20)19-15-14(21(22)23)2-1-6-18-15/h1-4,6,8,10H,5,7,9H2,(H,18,19).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine?
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine has a molecular weight of 336.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine is sourced from PubChem (CID 133438863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).