[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

C13H13ClF2N2O3 — CID 107123463

IUPAC[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(CCl)CC1
InChIInChI=1S/C13H13ClF2N2O3/c14-7-8-1-3-17(4-2-8)13(19)10-5-9(15)6-11(12(10)16)18(20)21/h5-6,8H,1-4,7H2
InChIKeyBHCFCMLTXNUPON-UHFFFAOYSA-N
MW318.71 g/mol
LogP2.96
Rot. Bonds3

About [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone

[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (PubChem CID 107123463) has the molecular formula C13H13ClF2N2O3 and a molecular weight of 318.71 g/mol. Its IUPAC name is [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
PubChem CID107123463
Molecular FormulaC13H13ClF2N2O3
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(CCl)CC1
InChIInChI=1S/C13H13ClF2N2O3/c14-7-8-1-3-17(4-2-8)13(19)10-5-9(15)6-11(12(10)16)18(20)21/h5-6,8H,1-4,7H2
InChIKeyBHCFCMLTXNUPON-UHFFFAOYSA-N
XLogP2.96
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloropiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123451
[(3S)-3-aminopyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107122675
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123572
(2,5-difluoro-3-nitrophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107122468
(4-ethylpiperidin-1-yl)-(5-fluoro-2-nitrophenyl)methanone
CID 61053031
(2-amino-5-fluoro-3-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544910
(2,5-difluoro-3-nitrophenyl)-(3-methylpiperazin-1-yl)methanone
CID 107121642
1-(2,5-difluoro-3-nitrobenzoyl)piperidine-3-carbonitrile
CID 107122437
[4-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63398395
(2-amino-5-fluoro-3-nitrophenyl)-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 71938373
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone
CID 107123569

Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The IUPAC name of [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone (CID 107123463) is [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone is O=C(c1cc(F)cc([N+](=O)[O-])c1F)N1CCC(CCl)CC1.
What is the InChIKey of [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
The InChIKey is BHCFCMLTXNUPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O3/c14-7-8-1-3-17(4-2-8)13(19)10-5-9(15)6-11(12(10)16)18(20)21/h5-6,8H,1-4,7H2.
What are the key properties of [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone?
[4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone has a molecular weight of 318.71 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)piperidin-1-yl]-(2,5-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 107123463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).