(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C14H18ClF2IN2O — CID 119543684

IUPAC(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(F)c(F)cc2I)CC1.Cl
InChIInChI=1S/C14H17F2IN2O.ClH/c1-18-8-9-2-4-19(5-3-9)14(20)10-6-11(15)12(16)7-13(10)17;/h6-7,9,18H,2-5,8H2,1H3;1H
InChIKeyHDMWBMKUQLNYDW-UHFFFAOYSA-N
MW430.66 g/mol
LogP3.06
Rot. Bonds3

About (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119543684) has the molecular formula C14H18ClF2IN2O and a molecular weight of 430.66 g/mol. Its IUPAC name is (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119543684
Molecular FormulaC14H18ClF2IN2O
Molecular Weight430.66 g/mol
Exact Mass430.01
IUPAC Name(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCN(C(=O)c2cc(F)c(F)cc2I)CC1.Cl
InChIInChI=1S/C14H17F2IN2O.ClH/c1-18-8-9-2-4-19(5-3-9)14(20)10-6-11(15)12(16)7-13(10)17;/h6-7,9,18H,2-5,8H2,1H3;1H
InChIKeyHDMWBMKUQLNYDW-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,5-difluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543787
(2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544013
(5-bromo-2-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55174313
(2,4-dichloro-5-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538592
[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544749
(2-chloro-3-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 81461895
(2-bromo-5-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248375
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
(4-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119542556
(2-bromo-5-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119546124
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(2,5-dihydroxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 107725091

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119543684) is (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCN(C(=O)c2cc(F)c(F)cc2I)CC1.Cl.
What is the InChIKey of (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is HDMWBMKUQLNYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2IN2O.ClH/c1-18-8-9-2-4-19(5-3-9)14(20)10-6-11(15)12(16)7-13(10)17;/h6-7,9,18H,2-5,8H2,1H3;1H.
What are the key properties of (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 430.66 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-iodophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119543684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).