(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H19ClINO — CID 103222128

IUPAC(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClINO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-13(17)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVRTUNFLMEVUSFK-UHFFFAOYSA-N
MW391.68 g/mol
LogP4.60
Rot. Bonds1

About (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone

(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 103222128) has the molecular formula C15H19ClINO and a molecular weight of 391.68 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID103222128
Molecular FormulaC15H19ClINO
Molecular Weight391.68 g/mol
Exact Mass391.02
IUPAC Name(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(I)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClINO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-13(17)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVRTUNFLMEVUSFK-UHFFFAOYSA-N
XLogP4.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.68
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azocan-1-yl-(3-chloro-4-iodophenyl)methanone
CID 103221109
(3-chloro-4-iodophenyl)-piperazin-1-ylmethanone
CID 103804969
(3-chloro-4-iodophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103734767
(3-chloro-4-iodophenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 103736208
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
(3-chloro-4-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404892
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 106838833
(4-amino-3,5-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 82833580
1-(3-chloro-4-iodobenzoyl)-N-methylpiperidine-4-carboxamide
CID 103734766
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282955
(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 103222128) is (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(I)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is VRTUNFLMEVUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClINO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-13(17)12(16)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 391.68 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 103222128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).