(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine

C10H10ClFN2O2 — CID 169450917

IUPAC(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C10H10ClFN2O2/c11-9-5-8(1-2-10(9)14(15)16)13-4-3-7(12)6-13/h1-2,5,7H,3-4,6H2/t7-/m0/s1
InChIKeyAKQWQZKHFCAFLM-ZETCQYMHSA-N
MW244.65 g/mol
LogP2.80
Rot. Bonds2

About (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine

(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine (PubChem CID 169450917) has the molecular formula C10H10ClFN2O2 and a molecular weight of 244.65 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
PubChem CID169450917
Molecular FormulaC10H10ClFN2O2
Molecular Weight244.65 g/mol
Exact Mass244.04
IUPAC Name(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
SMILESO=[N+]([O-])c1ccc(N2CC[C@H](F)C2)cc1Cl
InChIInChI=1S/C10H10ClFN2O2/c11-9-5-8(1-2-10(9)14(15)16)13-4-3-7(12)6-13/h1-2,5,7H,3-4,6H2/t7-/m0/s1
InChIKeyAKQWQZKHFCAFLM-ZETCQYMHSA-N
XLogP2.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.80
H-Bond Donors ≤ 50
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

[1-(3-chloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 167440016
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
N-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133438863
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-(3-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671504
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 62910930

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine?
The IUPAC name of (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine (CID 169450917) is (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine.
What is the SMILES notation for (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine?
The canonical SMILES for (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine is O=[N+]([O-])c1ccc(N2CC[C@H](F)C2)cc1Cl.
What is the InChIKey of (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine?
The InChIKey is AKQWQZKHFCAFLM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H10ClFN2O2/c11-9-5-8(1-2-10(9)14(15)16)13-4-3-7(12)6-13/h1-2,5,7H,3-4,6H2/t7-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine?
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine has a molecular weight of 244.65 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine is sourced from PubChem (CID 169450917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).