5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride

C11H15ClFN3O2 — CID 66578178

IUPAC5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cc1NC[C@@H]1CCNC1
InChIInChI=1S/C11H14FN3O2.ClH/c12-9-1-2-11(15(16)17)10(5-9)14-7-8-3-4-13-6-8;/h1-2,5,8,13-14H,3-4,6-7H2;1H/t8-;/m1./s1
InChIKeyLHSDAKNVRKMNDT-DDWIOCJRSA-N
MW275.71 g/mol
LogP2.18
Rot. Bonds4

About 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride

5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride (PubChem CID 66578178) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
PubChem CID66578178
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Name5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(F)cc1NC[C@@H]1CCNC1
InChIInChI=1S/C11H14FN3O2.ClH/c12-9-1-2-11(15(16)17)10(5-9)14-7-8-3-4-13-6-8;/h1-2,5,8,13-14H,3-4,6-7H2;1H/t8-;/m1./s1
InChIKeyLHSDAKNVRKMNDT-DDWIOCJRSA-N
XLogP2.18
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.18
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

4-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130359
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CID 62378347
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
5-nitro-N-(pyrrolidin-3-ylmethyl)isoquinolin-8-amine
CID 103142263
3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
CID 103472537
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
CID 82993219
cyclopropyl-[(3S)-3-[(5-fluoro-2-nitroanilino)methyl]pyrrolidin-1-yl]methanone
CID 66578069
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride?
The IUPAC name of 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride (CID 66578178) is 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride is Cl.O=[N+]([O-])c1ccc(F)cc1NC[C@@H]1CCNC1.
What is the InChIKey of 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride?
The InChIKey is LHSDAKNVRKMNDT-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H14FN3O2.ClH/c12-9-1-2-11(15(16)17)10(5-9)14-7-8-3-4-13-6-8;/h1-2,5,8,13-14H,3-4,6-7H2;1H/t8-;/m1./s1.
What are the key properties of 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride?
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride has a molecular weight of 275.71 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 66578178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).