(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride

C12H14Cl2F2N2O — CID 119380155

IUPAC(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H13ClF2N2O.ClH/c13-9-5-11(15)10(14)4-8(9)12(18)17-3-1-2-7(16)6-17;/h4-5,7H,1-3,6,16H2;1H
InChIKeyNRNGKXRNMKSSMQ-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.60
Rot. Bonds1

About (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride

(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride (PubChem CID 119380155) has the molecular formula C12H14Cl2F2N2O and a molecular weight of 311.16 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
PubChem CID119380155
Molecular FormulaC12H14Cl2F2N2O
Molecular Weight311.16 g/mol
Exact Mass310.05
IUPAC Name(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1
InChIInChI=1S/C12H13ClF2N2O.ClH/c13-9-5-11(15)10(14)4-8(9)12(18)17-3-1-2-7(16)6-17;/h4-5,7H,1-3,6,16H2;1H
InChIKeyNRNGKXRNMKSSMQ-UHFFFAOYSA-N
XLogP2.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-aminopiperidin-1-yl)-(2,4-dichloro-5-methylsulfanylphenyl)methanone;hydrochloride
CID 119378938
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
(3-aminopiperidin-1-yl)-(2-chloro-4-iodophenyl)methanone;hydrochloride
CID 119378772
(3-aminopiperidin-1-yl)-(5-bromo-2-chlorophenyl)methanone;hydrochloride
CID 119380739
(2-chloro-4,5-difluorophenyl)-(3-methoxypiperidin-1-yl)methanone
CID 91830057
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
(3-aminopiperidin-1-yl)-(2,5-difluorophenyl)methanone;hydrochloride
CID 119378374
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044940
[3-(2-aminoethyl)piperidin-1-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771490
[(3S)-1-(2-chloro-4,5-difluorobenzoyl)pyrrolidin-3-yl]methanesulfonamide
CID 125173276
[3-(2-aminoethyl)piperidin-1-yl]-(2-chloro-5-fluoro-4-methylphenyl)methanone
CID 117044955
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride (CID 119380155) is (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride is Cl.NC1CCCN(C(=O)c2cc(F)c(F)cc2Cl)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride?
The InChIKey is NRNGKXRNMKSSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O.ClH/c13-9-5-11(15)10(14)4-8(9)12(18)17-3-1-2-7(16)6-17;/h4-5,7H,1-3,6,16H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride?
(3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride has a molecular weight of 311.16 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119380155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).